3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one

C11H12N4O2 — CID 136851982

IUPAC3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
SMILESCNc1nc2c(C)cccn2c(=O)c1/C=N\O
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-15-10(7)14-9(12-2)8(6-13-17)11(15)16/h3-6,12,17H,1-2H3/b13-6-
InChIKeyDOTXKGHQDKOLIK-MLPAPPSSSA-N
MW232.24 g/mol
LogP0.85
Rot. Bonds2

About 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one

3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 136851982) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
PubChem CID136851982
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
SMILESCNc1nc2c(C)cccn2c(=O)c1/C=N\O
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-15-10(7)14-9(12-2)8(6-13-17)11(15)16/h3-6,12,17H,1-2H3/b13-6-
InChIKeyDOTXKGHQDKOLIK-MLPAPPSSSA-N
XLogP0.85
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 5426638
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
9-methyl-2-[(4-methylphenyl)methylamino]-3-[(4-methylphenyl)methyliminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2149733
2-(2,4-dimethylanilino)-3-[(2,4-dimethylphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4080507
[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
CID 4677433
[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
CID 958866
2-(2-methoxyanilino)-3-[(2-methoxyphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 15992185
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129
2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 1189624
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21237341
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 53330912

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one (CID 136851982) is 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one is CNc1nc2c(C)cccn2c(=O)c1/C=N\O.
What is the InChIKey of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DOTXKGHQDKOLIK-MLPAPPSSSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-4-3-5-15-10(7)14-9(12-2)8(6-13-17)11(15)16/h3-6,12,17H,1-2H3/b13-6-.
What are the key properties of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one?
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 232.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136851982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).