N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide

C35H41N7O4 — CID 122633400

IUPACN-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C
InChIInChI=1S/C35H41N7O4/c1-20-10-12-25(38-31(43)22-14-23(34(3,4)5)16-24(15-22)35(6,7)8)17-28(20)40-32(44)27-19-37-33(41-30(27)36-9)39-26-13-11-21(2)29(18-26)42(45)46/h10-19H,1-9H3,(H,38,43)(H,40,44)(H2,36,37,39,41)
InChIKeyPTYZPYBXEDZOND-UHFFFAOYSA-N
MW623.76 g/mol
LogP7.89
Rot. Bonds8

About N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide

N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (PubChem CID 122633400) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
PubChem CID122633400
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC NameN-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C
InChIInChI=1S/C35H41N7O4/c1-20-10-12-25(38-31(43)22-14-23(34(3,4)5)16-24(15-22)35(6,7)8)17-28(20)40-32(44)27-19-37-33(41-30(27)36-9)39-26-13-11-21(2)29(18-26)42(45)46/h10-19H,1-9H3,(H,38,43)(H,40,44)(H2,36,37,39,41)
InChIKeyPTYZPYBXEDZOND-UHFFFAOYSA-N
XLogP7.89
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 57.89
H-Bond Donors ≤ 54
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-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3-phenylbenzoyl)amino]phenyl]pyrimidine-5-carboxamide
CID 122633872
3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 68955030
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
2-amino-6-chloro-N-(4-methyl-3-nitrophenyl)pyridine-4-carboxamide
CID 62153244
N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266770
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
5-(methylamino)-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63672242
N-(4-methyl-3-nitrophenyl)-2-methylsulfanylpyridine-4-carboxamide
CID 60567323
N-[5-[(2-tert-butylpyridine-4-carbonyl)amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119099

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (CID 122633400) is N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C.
What is the InChIKey of N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The InChIKey is PTYZPYBXEDZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-20-10-12-25(38-31(43)22-14-23(34(3,4)5)16-24(15-22)35(6,7)8)17-28(20)40-32(44)27-19-37-33(41-30(27)36-9)39-26-13-11-21(2)29(18-26)42(45)46/h10-19H,1-9H3,(H,38,43)(H,40,44)(H2,36,37,39,41).
What are the key properties of N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide has a molecular weight of 623.76 g/mol, XLogP of 7.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).