4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile

C8H8ClN3O — CID 137030345

IUPAC4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O/c1-4(2)7-11-6(9)5(3-10)8(13)12-7/h4H,1-2H3,(H,11,12,13)
InChIKeyJYXBKGXJBLWSIZ-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.42
Rot. Bonds1

About 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile

4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 137030345) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID137030345
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O/c1-4(2)7-11-6(9)5(3-10)8(13)12-7/h4H,1-2H3,(H,11,12,13)
InChIKeyJYXBKGXJBLWSIZ-UHFFFAOYSA-N
XLogP1.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one
CID 135819051
4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyridine-3-carbonitrile
CID 136769733
(4-chloro-2-propan-2-yl-1H-imidazol-5-yl)methanol
CID 15338147
3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
CID 136769392
5-acetyl-2-propan-2-yl-1H-imidazole-4-carbonitrile
CID 131223316
2,4,6-trichloropyridine-3,5-dicarbonitrile
CID 15206362
5-chloro-6-propan-2-ylpyrazine-2,3-dicarbonitrile
CID 86170280
2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135448837
(4,6-dichloro-5-cyanopyrimidin-2-yl) methanesulfonate
CID 122590239
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile (CID 137030345) is 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile is CC(C)c1nc(Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JYXBKGXJBLWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-4(2)7-11-6(9)5(3-10)8(13)12-7/h4H,1-2H3,(H,11,12,13).
What are the key properties of 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 197.62 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137030345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).