6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one

C13H13ClN2O — CID 114582049

IUPAC6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
SMILESCc1cc(C)cc(Cn2cnc(Cl)cc2=O)c1
InChIInChI=1S/C13H13ClN2O/c1-9-3-10(2)5-11(4-9)7-16-8-15-12(14)6-13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyVVGWPVLPOIWSTH-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.56
Rot. Bonds2

About 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one

6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one (PubChem CID 114582049) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
PubChem CID114582049
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
SMILESCc1cc(C)cc(Cn2cnc(Cl)cc2=O)c1
InChIInChI=1S/C13H13ClN2O/c1-9-3-10(2)5-11(4-9)7-16-8-15-12(14)6-13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyVVGWPVLPOIWSTH-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one (CID 114582049) is 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one is Cc1cc(C)cc(Cn2cnc(Cl)cc2=O)c1.
What is the InChIKey of 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one?
The InChIKey is VVGWPVLPOIWSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-3-10(2)5-11(4-9)7-16-8-15-12(14)6-13(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one?
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one has a molecular weight of 248.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).