[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium

C16H13ClN3O2+ — CID 163765969

IUPAC[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
SMILESCc1cccn2c(=O)c(C=O)c(Nc3cccc([ClH+])c3)nc12
InChIInChI=1S/C16H12ClN3O2/c1-10-4-3-7-20-15(10)19-14(13(9-21)16(20)22)18-12-6-2-5-11(17)8-12/h2-9,17H,1H3/p+1
InChIKeyMCHXPQSHFQBGDB-UHFFFAOYSA-O
MW314.75 g/mol
LogP2.26
Rot. Bonds3

About [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium

[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium (PubChem CID 163765969) has the molecular formula C16H13ClN3O2+ and a molecular weight of 314.75 g/mol. Its IUPAC name is [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium.

Molecular Properties

Compound Name[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
PubChem CID163765969
Molecular FormulaC16H13ClN3O2+
Molecular Weight314.75 g/mol
Exact Mass314.07
IUPAC Name[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
SMILESCc1cccn2c(=O)c(C=O)c(Nc3cccc([ClH+])c3)nc12
InChIInChI=1S/C16H12ClN3O2/c1-10-4-3-7-20-15(10)19-14(13(9-21)16(20)22)18-12-6-2-5-11(17)8-12/h2-9,17H,1H3/p+1
InChIKeyMCHXPQSHFQBGDB-UHFFFAOYSA-O
XLogP2.26
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 53330912
[3-[(3-methoxycarbonyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium
CID 163811261
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21237341
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 45128394
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
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-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818578

Frequently Asked Questions

What is the IUPAC name of [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The IUPAC name of [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium (CID 163765969) is [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium.
What is the SMILES notation for [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The canonical SMILES for [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium is Cc1cccn2c(=O)c(C=O)c(Nc3cccc([ClH+])c3)nc12.
What is the InChIKey of [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
The InChIKey is MCHXPQSHFQBGDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12ClN3O2/c1-10-4-3-7-20-15(10)19-14(13(9-21)16(20)22)18-12-6-2-5-11(17)8-12/h2-9,17H,1H3/p+1.
What are the key properties of [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium?
[3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium has a molecular weight of 314.75 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]phenyl]chloranium is sourced from PubChem (CID 163765969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).