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6-CHLOROMETHYL-4-HYDROXY-2-ISOPROPYLPYRIMIDINE , CAS No.35252-94-9
Basic Description
Synonyms
6-(chloromethyl)-2-isopropylpyrimidin-4-ol | 35252-94-9 | 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one | SCHEMBL7253219 | SCHEMBL10716203 | ZKCAVUYFKJKMRI-UHFFFAOYSA-N | MFCD00023251 | AKOS009158588 | AKOS015994149 | MS-1918 | SB56923 | 2-isopropyl-4-hydroxy-6-chloromethy
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyrimidones
Alternative Parents
Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one
INCHI
InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKey
ZKCAVUYFKJKMRI-UHFFFAOYSA-N
Smiles
CC(C)C1=NC(=CC(=O)N1)CCl
Isomeric SMILES
CC(C)C1=NC(=CC(=O)N1)CCl
PubChem CID
135410098
Molecular Weight
186.643
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
186.640 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
186.056 Da
Monoisotopic Mass
186.056 Da
Topological Polar Surface Area
41.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
256.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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