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

C28H27N7O5 — CID 122633854

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

N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (PubChem CID 122633854) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
• PubChem CID: 122633854
• Molecular Formula: C28H27N7O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
• SMILES: CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C
• InChI: InChI=1S/C28H27N7O5/c1-16-8-10-19(31-26(36)18-6-5-7-21(12-18)40-4)13-23(16)33-27(37)22-15-30-28(34-25(22)29-3)32-20-11-9-17(2)24(14-20)35(38)39/h5-15H,1-4H3,(H,31,36)(H,33,37)(H2,29,30,32,34)
• InChIKey: BPTQBIXLWRQVPY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 160.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?

The IUPAC name of N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide (CID 122633854) is N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[5-[(3-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)c2cccc(OC)c2)ccc1C.

What is the InChIKey of N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?

The InChIKey is BPTQBIXLWRQVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O5/c1-16-8-10-19(31-26(36)18-6-5-7-21(12-18)40-4)13-23(16)33-27(37)22-15-30-28(34-25(22)29-3)32-20-11-9-17(2)24(14-20)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-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide?

N-[5-[(3-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-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).