2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

C16H12ClN3O3 — CID 44612424

IUPAC2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(Nc3cccc(Cl)c3)nc12
InChIInChI=1S/C16H12ClN3O3/c1-9-4-3-7-20-14(9)19-13(12(15(20)21)16(22)23)18-11-6-2-5-10(17)8-11/h2-8,18H,1H3,(H,22,23)
InChIKeyOENLVGSHZLVHAF-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.10
Rot. Bonds3

About 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid

2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 44612424) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID44612424
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1cccn2c(=O)c(C(=O)O)c(Nc3cccc(Cl)c3)nc12
InChIInChI=1S/C16H12ClN3O3/c1-9-4-3-7-20-14(9)19-13(12(15(20)21)16(22)23)18-11-6-2-5-10(17)8-11/h2-8,18H,1H3,(H,22,23)
InChIKeyOENLVGSHZLVHAF-UHFFFAOYSA-N
XLogP3.10
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612425
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
[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-(4-chloroanilino)-3-(hydroxymethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 91600895
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-(3-chloroanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63537134
2-[2-[4-(fluoromethoxy)phenoxy]ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 90290579
3-(hydroxymethyl)-9-methyl-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 158110219
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
4-(3-chloroanilino)-6-methyl-1H-pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 69371562

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 44612424) is 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is Cc1cccn2c(=O)c(C(=O)O)c(Nc3cccc(Cl)c3)nc12.
What is the InChIKey of 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is OENLVGSHZLVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c1-9-4-3-7-20-14(9)19-13(12(15(20)21)16(22)23)18-11-6-2-5-10(17)8-11/h2-8,18H,1H3,(H,22,23).
What are the key properties of 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid?
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 329.74 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 44612424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).