6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one

C12H11ClN2O — CID 114582051

IUPAC6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H11ClN2O/c1-9-4-2-3-5-10(9)7-15-8-14-11(13)6-12(15)16/h2-6,8H,7H2,1H3
InChIKeyDEOSFOXNPIJGHE-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.25
Rot. Bonds2

About 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one

6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 114582051) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID114582051
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H11ClN2O/c1-9-4-2-3-5-10(9)7-15-8-14-11(13)6-12(15)16/h2-6,8H,7H2,1H3
InChIKeyDEOSFOXNPIJGHE-UHFFFAOYSA-N
XLogP2.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 114582406
3-[(2-methylphenyl)methyl]-6-phenylpyrimidin-4-one
CID 30462724
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582920
6-chloro-3-(quinolin-8-ylmethyl)pyrimidin-4-one
CID 114582096
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
4-chloro-1-[(2-methylphenyl)methyl]imidazole
CID 167287663
6-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 114582219
6-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 114582371
3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
CID 63385384
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one
CID 114582090
3-[(2-methylphenyl)methyl]pteridin-4-one
CID 39826329

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 114582051) is 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one is Cc1ccccc1Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is DEOSFOXNPIJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-9-4-2-3-5-10(9)7-15-8-14-11(13)6-12(15)16/h2-6,8H,7H2,1H3.
What are the key properties of 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one?
6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 234.69 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).