2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one

C16H14ClN3O2 — CID 90290457

IUPAC2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(Cl)cc(Nc2nc3ccccn3c(=O)c2CO)c1
InChIInChI=1S/C16H14ClN3O2/c1-10-6-11(17)8-12(7-10)18-15-13(9-21)16(22)20-5-3-2-4-14(20)19-15/h2-8,18,21H,9H2,1H3
InChIKeyGVXXDEFWRDBYDT-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.89
Rot. Bonds3

About 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one

2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 90290457) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID90290457
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(Cl)cc(Nc2nc3ccccn3c(=O)c2CO)c1
InChIInChI=1S/C16H14ClN3O2/c1-10-6-11(17)8-12(7-10)18-15-13(9-21)16(22)20-5-3-2-4-14(20)19-15/h2-8,18,21H,9H2,1H3
InChIKeyGVXXDEFWRDBYDT-UHFFFAOYSA-N
XLogP2.89
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one (CID 90290457) is 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one is Cc1cc(Cl)cc(Nc2nc3ccccn3c(=O)c2CO)c1.
What is the InChIKey of 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GVXXDEFWRDBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-6-11(17)8-12(7-10)18-15-13(9-21)16(22)20-5-3-2-4-14(20)19-15/h2-8,18,21H,9H2,1H3.
What are the key properties of 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one?
2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 315.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 90290457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).