2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one

C15H12ClN3O2 — CID 58357536

IUPAC2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(CO)c(Nc2ccccc2Cl)nc2ccccn12
InChIInChI=1S/C15H12ClN3O2/c16-11-5-1-2-6-12(11)17-14-10(9-20)15(21)19-8-4-3-7-13(19)18-14/h1-8,17,20H,9H2
InChIKeyVQPBFTWPWSITHA-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one

2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 58357536) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID58357536
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(CO)c(Nc2ccccc2Cl)nc2ccccn12
InChIInChI=1S/C15H12ClN3O2/c16-11-5-1-2-6-12(11)17-14-10(9-20)15(21)19-8-4-3-7-13(19)18-14/h1-8,17,20H,9H2
InChIKeyVQPBFTWPWSITHA-UHFFFAOYSA-N
XLogP2.58
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one (CID 58357536) is 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1c(CO)c(Nc2ccccc2Cl)nc2ccccn12.
What is the InChIKey of 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VQPBFTWPWSITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-11-5-1-2-6-12(11)17-14-10(9-20)15(21)19-8-4-3-7-13(19)18-14/h1-8,17,20H,9H2.
What are the key properties of 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 301.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58357536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).