N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C19H16ClN5O3 — CID 108792492

IUPACN-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2)n1
InChIInChI=1S/C19H16ClN5O3/c1-11-8-12(2)22-19(21-11)23-14-5-3-4-13(9-14)18(26)24-17-7-6-15(25(27)28)10-16(17)20/h3-10H,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyHUXCRLJVPFKBKQ-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.65
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 108792492) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID108792492
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2)n1
InChIInChI=1S/C19H16ClN5O3/c1-11-8-12(2)22-19(21-11)23-14-5-3-4-13(9-14)18(26)24-17-7-6-15(25(27)28)10-16(17)20/h3-10H,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyHUXCRLJVPFKBKQ-UHFFFAOYSA-N
XLogP4.65
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.65
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

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
N-(2-chloro-4-nitrophenyl)pyridine-3-carboxamide
CID 2850411
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 108792492) is N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is Cc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2)n1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is HUXCRLJVPFKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-8-12(2)22-19(21-11)23-14-5-3-4-13(9-14)18(26)24-17-7-6-15(25(27)28)10-16(17)20/h3-10H,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 397.82 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 108792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).