(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate

C17H12N2O4 — CID 86916716

IUPAC(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2cnc3ccccn3c2=O)c1
InChIInChI=1S/C17H12N2O4/c1-11(20)12-5-4-6-13(9-12)23-17(22)14-10-18-15-7-2-3-8-19(15)16(14)21/h2-10H,1H3
InChIKeyURJPRUYOZSSPCX-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.12
Rot. Bonds3

About (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate

(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 86916716) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID86916716
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCC(=O)c1cccc(OC(=O)c2cnc3ccccn3c2=O)c1
InChIInChI=1S/C17H12N2O4/c1-11(20)12-5-4-6-13(9-12)23-17(22)14-10-18-15-7-2-3-8-19(15)16(14)21/h2-10H,1H3
InChIKeyURJPRUYOZSSPCX-UHFFFAOYSA-N
XLogP2.12
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxynaphthalen-2-yl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 134043010
N-(3-carbamoylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 24675352
3-(4-methoxybenzoyl)pyrido[1,2-a]pyrimidin-4-one
CID 97032771
butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 113222289
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
N-(2,6-dimethylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4575304
N-(4-bromo-3-methylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878677
N-(2-methylpropoxy)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 115410125
N-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 94677835
N-(2,4-dimethoxyphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4575307
4-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 134057826
(3-acetylphenyl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18076844

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate (CID 86916716) is (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate is CC(=O)c1cccc(OC(=O)c2cnc3ccccn3c2=O)c1.
What is the InChIKey of (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is URJPRUYOZSSPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-11(20)12-5-4-6-13(9-12)23-17(22)14-10-18-15-7-2-3-8-19(15)16(14)21/h2-10H,1H3.
What are the key properties of (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 86916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).