N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide

C32H33Cl2N7O2 — CID 162385509

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 162385509) has the molecular formula C32H33Cl2N7O2 and a molecular weight of 618.57 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
• PubChem CID: 162385509
• Molecular Formula: C32H33Cl2N7O2
• Molecular Weight: 618.57 g/mol
• Exact Mass: 617.21
• IUPAC Name: N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(NCc2ccc(Cl)cc2)ncc1C(=O)NC(C(N)=O)C(C)C)c1ccccc1
• InChI: InChI=1S/C32H33Cl2N7O2/c1-19(2)28(29(36)42)40-31(43)26-18-39-32(38-16-20-8-12-23(33)13-9-20)41-30(26)37-17-25(21-6-4-3-5-7-21)27(35)22-10-14-24(34)15-11-22/h3-15,18-19,25,28,35H,16-17H2,1-2H3,(H2,36,42)(H,40,43)(H2,37,38,39,41)/b35-27+
• InChIKey: KCVGDOSECSLZKD-ROMHNNFLSA-N
• XLogP: 5.90
• TPSA: 145.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide?

The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide (CID 162385509) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(NCc2ccc(Cl)cc2)ncc1C(=O)NC(C(N)=O)C(C)C)c1ccccc1.

What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide?

The InChIKey is KCVGDOSECSLZKD-ROMHNNFLSA-N. The full InChI is InChI=1S/C32H33Cl2N7O2/c1-19(2)28(29(36)42)40-31(43)26-18-39-32(38-16-20-8-12-23(33)13-9-20)41-30(26)37-17-25(21-6-4-3-5-7-21)27(35)22-10-14-24(34)15-11-22/h3-15,18-19,25,28,35H,16-17H2,1-2H3,(H2,36,42)(H,40,43)(H2,37,38,39,41)/b35-27+.

What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide?

N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 618.57 g/mol, XLogP of 5.90, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 162385509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).