N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide

C32H30ClF3N6O3 — CID 162385606

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide (PubChem CID 162385606) has the molecular formula C32H30ClF3N6O3 and a molecular weight of 639.08 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
• PubChem CID: 162385606
• Molecular Formula: C32H30ClF3N6O3
• Molecular Weight: 639.08 g/mol
• Exact Mass: 638.20
• IUPAC Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OCc2cccc(C(F)(F)F)c2)ncc1C(=O)NC(C)(C)C(N)=O)c1ccccc1
• InChI: InChI=1S/C32H30ClF3N6O3/c1-31(2,29(38)44)42-28(43)25-17-40-30(45-18-19-7-6-10-22(15-19)32(34,35)36)41-27(25)39-16-24(20-8-4-3-5-9-20)26(37)21-11-13-23(33)14-12-21/h3-15,17,24,37H,16,18H2,1-2H3,(H2,38,44)(H,42,43)(H,39,40,41)/b37-26+
• InChIKey: ZNWHNUZIHQREJN-AVLPFNLUSA-N
• XLogP: 5.99
• TPSA: 143.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
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-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide (CID 162385606) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OCc2cccc(C(F)(F)F)c2)ncc1C(=O)NC(C)(C)C(N)=O)c1ccccc1.

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

The InChIKey is ZNWHNUZIHQREJN-AVLPFNLUSA-N. The full InChI is InChI=1S/C32H30ClF3N6O3/c1-31(2,29(38)44)42-28(43)25-17-40-30(45-18-19-7-6-10-22(15-19)32(34,35)36)41-27(25)39-16-24(20-8-4-3-5-9-20)26(37)21-11-13-23(33)14-12-21/h3-15,17,24,37H,16,18H2,1-2H3,(H2,38,44)(H,42,43)(H,39,40,41)/b37-26+.

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

N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide has a molecular weight of 639.08 g/mol, XLogP of 5.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 162385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).