2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone

C13H11ClN2O — CID 106866928

IUPAC2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone
SMILESCc1ccc(CC(=O)c2ccncn2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O/c1-9-2-3-10(11(14)6-9)7-13(17)12-4-5-15-8-16-12/h2-6,8H,7H2,1H3
InChIKeyNUDZLJXKQSKBFF-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.86
Rot. Bonds3

About 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone

2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone (PubChem CID 106866928) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone
PubChem CID106866928
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone
SMILESCc1ccc(CC(=O)c2ccncn2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O/c1-9-2-3-10(11(14)6-9)7-13(17)12-4-5-15-8-16-12/h2-6,8H,7H2,1H3
InChIKeyNUDZLJXKQSKBFF-UHFFFAOYSA-N
XLogP2.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
CID 63989758
2-(4-fluoro-2-methylphenyl)-1-pyrimidin-4-ylethanone
CID 114347220
2-(2-chloro-4-methylphenyl)-1-(4-methyl-3-pyridinyl)ethanone
CID 106867165
2-(2-chloro-4-methylphenyl)-1-(3-methoxy-4-pyridinyl)ethanone
CID 106865544
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106865458
1-(5-chloro-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865288
[2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethyl]hydrazine
CID 106871397
(3-chloro-4-methylphenyl)-pyrimidin-4-ylmethanone
CID 107559832
2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
CID 82920396
1-(3-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865689
2-(2-chloro-4-methylphenyl)-1-(cyclopenten-1-yl)ethanone
CID 106867186

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone (CID 106866928) is 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone is Cc1ccc(CC(=O)c2ccncn2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone?
The InChIKey is NUDZLJXKQSKBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-9-2-3-10(11(14)6-9)7-13(17)12-4-5-15-8-16-12/h2-6,8H,7H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone?
2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone has a molecular weight of 246.70 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 106866928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).