4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H8ClN3O — CID 139921187

IUPAC4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8ClN3O/c1-7-15-11(10(6-14)12(17)16-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyCDIVBTLNAMHOGP-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.27
Rot. Bonds1

About 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 139921187) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID139921187
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H8ClN3O/c1-7-15-11(10(6-14)12(17)16-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17)
InChIKeyCDIVBTLNAMHOGP-UHFFFAOYSA-N
XLogP2.27
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667194
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137301699
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
2-[4-(aminomethyl)phenyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136901658
2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
CID 155463734
4-(4-fluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 135549350
4-(4-chlorophenyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 165415908

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 139921187) is 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CDIVBTLNAMHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c1-7-15-11(10(6-14)12(17)16-7)8-2-4-9(13)5-3-8/h2-5H,1H3,(H,15,16,17).
What are the key properties of 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 139921187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).