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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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).