2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid

C13H11N3O5 — CID 21077787

IUPAC2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
SMILESCOc1nc(C)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O5/c1-7-10(12(17)18)11(15-13(14-7)21-2)8-4-3-5-9(6-8)16(19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyLPRDULZIZODCCO-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.07
Rot. Bonds4

About 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid

2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid (PubChem CID 21077787) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
PubChem CID21077787
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
SMILESCOc1nc(C)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O5/c1-7-10(12(17)18)11(15-13(14-7)21-2)8-4-3-5-9(6-8)16(19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyLPRDULZIZODCCO-UHFFFAOYSA-N
XLogP2.07
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.07
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 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-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

2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 88690561
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
CID 91902603

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid (CID 21077787) is 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid is COc1nc(C)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is LPRDULZIZODCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-10(12(17)18)11(15-13(14-7)21-2)8-4-3-5-9(6-8)16(19)20/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid?
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).