(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone

C12H9ClN2O — CID 107559832

IUPAC(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
SMILESCc1ccc(C(=O)c2ccncn2)cc1Cl
InChIInChI=1S/C12H9ClN2O/c1-8-2-3-9(6-10(8)13)12(16)11-4-5-14-7-15-11/h2-7H,1H3
InChIKeyPLVMJAYYDLLFPD-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.67
Rot. Bonds2

About (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone

(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone (PubChem CID 107559832) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
PubChem CID107559832
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
SMILESCc1ccc(C(=O)c2ccncn2)cc1Cl
InChIInChI=1S/C12H9ClN2O/c1-8-2-3-9(6-10(8)13)12(16)11-4-5-14-7-15-11/h2-7H,1H3
InChIKeyPLVMJAYYDLLFPD-UHFFFAOYSA-N
XLogP2.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone 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

(3-chloro-4-methylphenyl)-(4-methyl-2-pyridinyl)methanone
CID 107559829
(3-chloro-4-methylphenyl)-(5-fluoro-2-pyridinyl)methanone
CID 107559897
(3-chloro-4-methylphenyl)-(6-methyl-2-pyridinyl)methanone
CID 107559828
(3-chloro-4-methylphenyl)-(6-methyl-3-pyridinyl)methanone
CID 114971606
(3-chloro-4-methylphenyl)-(2H-triazol-4-yl)methanone
CID 107559913
(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone
CID 58181201
(3-chloro-4-methylphenyl)-pyridazin-4-ylmethanone
CID 107561470
(3-chloro-4-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 113241964
(3-chloro-4-methylphenyl)-quinolin-6-ylmethanone
CID 115790583
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
(3-chloro-4-methylphenyl)-(5-nitro-1,3-thiazol-2-yl)methanone
CID 154117744

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone?
The IUPAC name of (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone (CID 107559832) is (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone is Cc1ccc(C(=O)c2ccncn2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone?
The InChIKey is PLVMJAYYDLLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-8-2-3-9(6-10(8)13)12(16)11-4-5-14-7-15-11/h2-7H,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone?
(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone has a molecular weight of 232.67 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone is sourced from PubChem (CID 107559832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).