4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide

C13H11ClN4O3 — CID 924672

IUPAC4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11ClN4O3/c1-7-5-8(2)16-13(15-7)17-12(19)9-3-4-10(14)11(6-9)18(20)21/h3-6H,1-2H3,(H,15,16,17,19)
InChIKeyWVURSSNDIPJMHL-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.91
Rot. Bonds3

About 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide

4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide (PubChem CID 924672) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide
PubChem CID924672
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11ClN4O3/c1-7-5-8(2)16-13(15-7)17-12(19)9-3-4-10(14)11(6-9)18(20)21/h3-6H,1-2H3,(H,15,16,17,19)
InChIKeyWVURSSNDIPJMHL-UHFFFAOYSA-N
XLogP2.91
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-dichloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 670267
2,4-Diamino-5-(3-amino-4-chloro-5-nitrophenyl)-6-ethylpyrimidine
CID 327404
4-Chloro-3-nitro-N-pyrimidin-2-yl-benzamide
CID 3113449
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 670257
4-chloro-N-(4-methylpyridin-2-yl)-3-nitrobenzamide
CID 773698
3-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 885074
N-(4,6-dimethylpyrimidin-2-yl)-4-methyl-3-nitrobenzamide
CID 885201
N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 1722413
N-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-nitrobenzamide
CID 884579
4-chloro-N-(4,6-dimethyl-2-pyrimidinyl)-2-nitrobenzamide
CID 884843
2,6-dichloro-N-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 1147682
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2-fluoro-benzamide
CID 16078344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide (CID 924672) is 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide is Cc1cc(C)nc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide?
The InChIKey is WVURSSNDIPJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-7-5-8(2)16-13(15-7)17-12(19)9-3-4-10(14)11(6-9)18(20)21/h3-6H,1-2H3,(H,15,16,17,19).
What are the key properties of 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide?
4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide has a molecular weight of 306.71 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 924672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).