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

C20H21ClN4O — CID 21237341

IUPAC3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(C)/N=C/c1c(Nc2cccc(Cl)c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H21ClN4O/c1-4-14(3)22-12-17-18(23-16-9-5-8-15(21)11-16)24-19-13(2)7-6-10-25(19)20(17)26/h5-12,14,23H,4H2,1-3H3/b22-12+
InChIKeyYKQAKDUVSZEZQE-WSDLNYQXSA-N
MW368.87 g/mol
LogP4.62
Rot. Bonds5

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

3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 21237341) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID21237341
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(C)/N=C/c1c(Nc2cccc(Cl)c2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H21ClN4O/c1-4-14(3)22-12-17-18(23-16-9-5-8-15(21)11-16)24-19-13(2)7-6-10-25(19)20(17)26/h5-12,14,23H,4H2,1-3H3/b22-12+
InChIKeyYKQAKDUVSZEZQE-WSDLNYQXSA-N
XLogP4.62
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 53330912
[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
CID 163765969
2-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
2-(2,4-dimethylanilino)-3-[(2,4-dimethylphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4080507
[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
CID 958866
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
2-anilino-3-[(3-chlorophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 1159739
2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 23966314
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 21237341) is 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one is CCC(C)/N=C/c1c(Nc2cccc(Cl)c2)nc2c(C)cccn2c1=O.
What is the InChIKey of 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YKQAKDUVSZEZQE-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-4-14(3)22-12-17-18(23-16-9-5-8-15(21)11-16)24-19-13(2)7-6-10-25(19)20(17)26/h5-12,14,23H,4H2,1-3H3/b22-12+.
What are the key properties of 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 368.87 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21237341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).