5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one

C17H13ClN2O — CID 30464806

IUPAC5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)ncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O/c18-15-8-6-12(7-9-15)10-14-11-19-16(20-17(14)21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)
InChIKeyWLLUEFOMGYBVPT-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.68
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one

5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 30464806) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID30464806
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)ncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O/c18-15-8-6-12(7-9-15)10-14-11-19-16(20-17(14)21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)
InChIKeyWLLUEFOMGYBVPT-UHFFFAOYSA-N
XLogP3.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one (CID 30464806) is 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccccc2)ncc1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is WLLUEFOMGYBVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-15-8-6-12(7-9-15)10-14-11-19-16(20-17(14)21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 296.76 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 30464806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).