4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid

C18H11N3O5 — CID 10450464

IUPAC4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O5/c22-16(12-7-4-8-13(9-12)21(25)26)15-14(18(23)24)10-19-17(20-15)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyAYKFBRDNORYZEH-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.98
Rot. Bonds5

About 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid

4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 10450464) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
PubChem CID10450464
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11N3O5/c22-16(12-7-4-8-13(9-12)21(25)26)15-14(18(23)24)10-19-17(20-15)11-5-2-1-3-6-11/h1-10H,(H,23,24)
InChIKeyAYKFBRDNORYZEH-UHFFFAOYSA-N
XLogP2.98
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
CID 10044507
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
4-(3-nitrobenzoyl)benzoic acid
CID 803392
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
2-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
(3,4-diphenyl-1H-pyrazol-5-yl)-(3-nitrophenyl)methanone
CID 135065441

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid (CID 10450464) is 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is AYKFBRDNORYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c22-16(12-7-4-8-13(9-12)21(25)26)15-14(18(23)24)10-19-17(20-15)11-5-2-1-3-6-11/h1-10H,(H,23,24).
What are the key properties of 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid?
4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 349.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 10450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).