methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

C27H25ClFN3O2 — CID 135871476

About methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871476) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 135871476
• Molecular Formula: C27H25ClFN3O2
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.16
• IUPAC Name: methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2cccc(Cl)c2)N[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C27H25ClFN3O2/c1-18-24(26(33)34-2)25(21-11-7-13-23(29)15-21)31-27(30-16-20-10-6-12-22(28)14-20)32(18)17-19-8-4-3-5-9-19/h3-15,25H,16-17H2,1-2H3,(H,30,31)/t25-/m0/s1
• InChIKey: DUUGWZZBWVUIJS-VWLOTQADSA-N
• XLogP: 5.63
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (CID 135871476) is methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2cccc(Cl)c2)N[C@H]1c1cccc(F)c1.

What is the InChIKey of methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is DUUGWZZBWVUIJS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-18-24(26(33)34-2)25(21-11-7-13-23(29)15-21)31-27(30-16-20-10-6-12-22(28)14-20)32(18)17-19-8-4-3-5-9-19/h3-15,25H,16-17H2,1-2H3,(H,30,31)/t25-/m0/s1.

What are the key properties of methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.97 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).