4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide

C30H31N7O7 — CID 122633889

IUPAC4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C
InChIInChI=1S/C30H31N7O7/c1-16-7-9-19(33-28(38)18-11-24(42-4)26(44-6)25(12-18)43-5)13-22(16)35-29(39)21-15-32-30(36-27(21)31-3)34-20-10-8-17(2)23(14-20)37(40)41/h7-15H,1-6H3,(H,33,38)(H,35,39)(H2,31,32,34,36)
InChIKeyXSRFLPQQSJJJRZ-UHFFFAOYSA-N
MW601.62 g/mol
LogP5.32
Rot. Bonds11

About 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide

4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide (PubChem CID 122633889) has the molecular formula C30H31N7O7 and a molecular weight of 601.62 g/mol. Its IUPAC name is 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
PubChem CID122633889
Molecular FormulaC30H31N7O7
Molecular Weight601.62 g/mol
Exact Mass601.23
IUPAC Name4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C
InChIInChI=1S/C30H31N7O7/c1-16-7-9-19(33-28(38)18-11-24(42-4)26(44-6)25(12-18)43-5)13-22(16)35-29(39)21-15-32-30(36-27(21)31-3)34-20-10-8-17(2)23(14-20)37(40)41/h7-15H,1-6H3,(H,33,38)(H,35,39)(H2,31,32,34,36)
InChIKeyXSRFLPQQSJJJRZ-UHFFFAOYSA-N
XLogP5.32
TPSA178.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide (CID 122633889) is 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C.
What is the InChIKey of 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
The InChIKey is XSRFLPQQSJJJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O7/c1-16-7-9-19(33-28(38)18-11-24(42-4)26(44-6)25(12-18)43-5)13-22(16)35-29(39)21-15-32-30(36-27(21)31-3)34-20-10-8-17(2)23(14-20)37(40)41/h7-15H,1-6H3,(H,33,38)(H,35,39)(H2,31,32,34,36).
What are the key properties of 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide?
4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide has a molecular weight of 601.62 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-2-(4-methyl-3-nitroanilino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122633889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).