6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid

C13H12N4O4 — CID 82170155

IUPAC6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O4/c1-16(2)11-7-10(13(18)19)14-12(15-11)8-4-3-5-9(6-8)17(20)21/h3-7H,1-2H3,(H,18,19)
InChIKeyZKZHQNYEHZIXNL-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.82
Rot. Bonds4

About 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid

6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170155) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
PubChem CID82170155
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O4/c1-16(2)11-7-10(13(18)19)14-12(15-11)8-4-3-5-9(6-8)17(20)21/h3-7H,1-2H3,(H,18,19)
InChIKeyZKZHQNYEHZIXNL-UHFFFAOYSA-N
XLogP1.82
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.82
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'}

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Related Compounds

6-(dimethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170133
2-(4-tert-butylphenyl)-6-(dimethylamino)pyrimidine-4-carboxylic acid
CID 82170137
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid (CID 82170155) is 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid is CN(C)c1cc(C(=O)O)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is ZKZHQNYEHZIXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-16(2)11-7-10(13(18)19)14-12(15-11)8-4-3-5-9(6-8)17(20)21/h3-7H,1-2H3,(H,18,19).
What are the key properties of 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid?
6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).