2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C16H14ClN3O2 — CID 91600895

IUPAC2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(CO)c(Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H14ClN3O2/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-12-6-4-11(17)5-7-12/h2-8,18,21H,9H2,1H3
InChIKeyKXRVJPMOILQPSR-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.89
Rot. Bonds3

About 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 91600895) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID91600895
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(CO)c(Nc3ccc(Cl)cc3)nc12
InChIInChI=1S/C16H14ClN3O2/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-12-6-4-11(17)5-7-12/h2-8,18,21H,9H2,1H3
InChIKeyKXRVJPMOILQPSR-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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Related Compounds

9-fluoro-2-(4-fluoroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357506
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
[4-[[3-(hydroxymethyl)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 123555660
2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 90290457
2-(2-fluoroanilino)-9-methyl-3-(nitrosomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 91897489
2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 53329345
N-(4-chlorophenyl)-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4624085
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21237341
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357536
2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 143923014

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 91600895) is 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(CO)c(Nc3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KXRVJPMOILQPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-12-6-4-11(17)5-7-12/h2-8,18,21H,9H2,1H3.
What are the key properties of 2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[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-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 91600895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).