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

C28H27N7O5 — CID 122633871

IUPACN-[5-[(2-methoxybenzoyl)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)c2ccccc2OC)ccc1C
InChIInChI=1S/C28H27N7O5/c1-16-9-11-18(31-26(36)20-7-5-6-8-24(20)40-4)13-22(16)33-27(37)21-15-30-28(34-25(21)29-3)32-19-12-10-17(2)23(14-19)35(38)39/h5-15H,1-4H3,(H,31,36)(H,33,37)(H2,29,30,32,34)
InChIKeyGUFMRFMWPVEYRK-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.30
Rot. Bonds9

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

N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (PubChem CID 122633871) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
PubChem CID122633871
Molecular FormulaC28H27N7O5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC NameN-[5-[(2-methoxybenzoyl)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)c2ccccc2OC)ccc1C
InChIInChI=1S/C28H27N7O5/c1-16-9-11-18(31-26(36)20-7-5-6-8-24(20)40-4)13-22(16)33-27(37)21-15-30-28(34-25(21)29-3)32-19-12-10-17(2)23(14-19)35(38)39/h5-15H,1-4H3,(H,31,36)(H,33,37)(H2,29,30,32,34)
InChIKeyGUFMRFMWPVEYRK-UHFFFAOYSA-N
XLogP5.30
TPSA160.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (CID 122633871) is N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(2-methoxybenzoyl)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)c2ccccc2OC)ccc1C.
What is the InChIKey of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
The InChIKey is GUFMRFMWPVEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O5/c1-16-9-11-18(31-26(36)20-7-5-6-8-24(20)40-4)13-22(16)33-27(37)21-15-30-28(34-25(21)29-3)32-19-12-10-17(2)23(14-19)35(38)39/h5-15H,1-4H3,(H,31,36)(H,33,37)(H2,29,30,32,34).
What are the key properties of N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?
N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).