3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one

C16H13ClN2O — CID 12527417

IUPAC3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-11-14(10-12-5-7-13(17)8-6-12)16(20)19-9-3-2-4-15(19)18-11/h2-9H,10H2,1H3
InChIKeyNESQEWQWUASHHB-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.25
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 12527417) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID12527417
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccccn2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c1-11-14(10-12-5-7-13(17)8-6-12)16(20)19-9-3-2-4-15(19)18-11/h2-9H,10H2,1H3
InChIKeyNESQEWQWUASHHB-UHFFFAOYSA-N
XLogP3.25
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 12527417) is 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2ccccn2c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NESQEWQWUASHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-11-14(10-12-5-7-13(17)8-6-12)16(20)19-9-3-2-4-15(19)18-11/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 284.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 12527417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).