methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H36F2N4O5 — CID 11757736

About methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11757736) has the molecular formula C30H36F2N4O5 and a molecular weight of 570.64 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11757736
• Molecular Formula: C30H36F2N4O5
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1
• InChI: InChI=1S/C30H36F2N4O5/c1-30(21-8-5-4-6-9-21)12-16-35(17-13-30)15-7-14-33-28(38)36-26(20-10-11-22(31)23(32)18-20)25(27(37)41-3)24(19-40-2)34-29(36)39/h4-6,8-11,18,26H,7,12-17,19H2,1-3H3,(H,33,38)(H,34,39)
• InChIKey: HVNJSMJGJDSBBV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11757736) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HVNJSMJGJDSBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O5/c1-30(21-8-5-4-6-9-21)12-16-35(17-13-30)15-7-14-33-28(38)36-26(20-10-11-22(31)23(32)18-20)25(27(37)41-3)24(19-40-2)34-29(36)39/h4-6,8-11,18,26H,7,12-17,19H2,1-3H3,(H,33,38)(H,34,39).

What are the key properties of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11757736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).