N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

C25H21N5O4 — CID 108797296

IUPACN-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O4/c1-16-26-21(17-7-4-3-5-8-17)15-24(27-16)28-19-10-6-9-18(13-19)25(31)29-20-11-12-23(34-2)22(14-20)30(32)33/h3-15H,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyKHANKOZWYASPJB-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.36
Rot. Bonds7

About N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (PubChem CID 108797296) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
PubChem CID108797296
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC NameN-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O4/c1-16-26-21(17-7-4-3-5-8-17)15-24(27-16)28-19-10-6-9-18(13-19)25(31)29-20-11-12-23(34-2)22(14-20)30(32)33/h3-15H,1-2H3,(H,29,31)(H,26,27,28)
InChIKeyKHANKOZWYASPJB-UHFFFAOYSA-N
XLogP5.36
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797191
N-(4-methoxyphenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797139
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-(5-acetyl-2-chlorophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808483
N-(2,4-difluorophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808397
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (CID 108797296) is N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is COc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The InChIKey is KHANKOZWYASPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-16-26-21(17-7-4-3-5-8-17)15-24(27-16)28-19-10-6-9-18(13-19)25(31)29-20-11-12-23(34-2)22(14-20)30(32)33/h3-15H,1-2H3,(H,29,31)(H,26,27,28).
What are the key properties of N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide has a molecular weight of 455.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 108797296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).