4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide

C19H17N5O3 — CID 108796487

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17N5O3/c1-12-11-13(2)21-19(20-12)22-15-9-7-14(8-10-15)18(25)23-16-5-3-4-6-17(16)24(26)27/h3-11H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyONGWHJGWYSMKDR-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.00
Rot. Bonds5

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide (PubChem CID 108796487) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
PubChem CID108796487
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17N5O3/c1-12-11-13(2)21-19(20-12)22-15-9-7-14(8-10-15)18(25)23-16-5-3-4-6-17(16)24(26)27/h3-11H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyONGWHJGWYSMKDR-UHFFFAOYSA-N
XLogP4.00
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
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

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796630
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
N-(2,6-difluorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796553
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide (CID 108796487) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide?
The InChIKey is ONGWHJGWYSMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-11-13(2)21-19(20-12)22-15-9-7-14(8-10-15)18(25)23-16-5-3-4-6-17(16)24(26)27/h3-11H,1-2H3,(H,23,25)(H,20,21,22).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide has a molecular weight of 363.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide is sourced from PubChem (CID 108796487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).