methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate

C32H37N3O5 — CID 135998816

About methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate

methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135998816) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 135998816
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2cc(OC)c(OC)c(OC)c2)NC1CCc1ccccc1
• InChI: InChI=1S/C32H37N3O5/c1-22-29(31(36)40-5)26(17-16-23-12-8-6-9-13-23)34-32(35(22)21-24-14-10-7-11-15-24)33-20-25-18-27(37-2)30(39-4)28(19-25)38-3/h6-15,18-19,26H,16-17,20-21H2,1-5H3,(H,33,34)
• InChIKey: CNKLFHDJSHFYQM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (CID 135998816) is methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2cc(OC)c(OC)c(OC)c2)NC1CCc1ccccc1.

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

The InChIKey is CNKLFHDJSHFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-22-29(31(36)40-5)26(17-16-23-12-8-6-9-13-23)34-32(35(22)21-24-14-10-7-11-15-24)33-20-25-18-27(37-2)30(39-4)28(19-25)38-3/h6-15,18-19,26H,16-17,20-21H2,1-5H3,(H,33,34).

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

methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzyl-4-methyl-6-(2-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135998816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).