N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide

C25H22N6O4 — CID 121032274

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C25H22N6O4/c1-16-15-23(27-17-11-13-20(35-2)14-12-17)30-25(26-16)29-19-9-7-18(8-10-19)28-24(32)21-5-3-4-6-22(21)31(33)34/h3-15H,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyZSSKFZDIVNENJG-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.44
Rot. Bonds8

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide (PubChem CID 121032274) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
PubChem CID121032274
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C25H22N6O4/c1-16-15-23(27-17-11-13-20(35-2)14-12-17)30-25(26-16)29-19-9-7-18(8-10-19)28-24(32)21-5-3-4-6-22(21)31(33)34/h3-15H,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyZSSKFZDIVNENJG-UHFFFAOYSA-N
XLogP5.44
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 122286938
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
2-anilino-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334565
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide (CID 121032274) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide?
The InChIKey is ZSSKFZDIVNENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-16-15-23(27-17-11-13-20(35-2)14-12-17)30-25(26-16)29-19-9-7-18(8-10-19)28-24(32)21-5-3-4-6-22(21)31(33)34/h3-15H,1-2H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide has a molecular weight of 470.49 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 121032274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).