methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate

C31H36F2N4O6 — CID 57156928

About methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate

methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate (PubChem CID 57156928) has the molecular formula C31H36F2N4O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate
• PubChem CID: 57156928
• Molecular Formula: C31H36F2N4O6
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.26
• IUPAC Name: methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate
• SMILES: CCC1=C(N(C=O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(c2ccc(F)c(F)c2)NC(=O)N1C(=O)OC
• InChI: InChI=1S/C31H36F2N4O6/c1-4-25-27(26(21-11-12-23(32)24(33)19-21)34-29(40)37(25)30(41)43-3)36(20-38)16-8-15-35-17-13-31(14-18-35,28(39)42-2)22-9-6-5-7-10-22/h5-7,9-12,19-20,26H,4,8,13-18H2,1-3H3,(H,34,40)
• InChIKey: HEECPPPXXXPRBQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate?

The IUPAC name of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate (CID 57156928) is methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate.

What is the SMILES notation for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate?

The canonical SMILES for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate is CCC1=C(N(C=O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(c2ccc(F)c(F)c2)NC(=O)N1C(=O)OC.

What is the InChIKey of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate?

The InChIKey is HEECPPPXXXPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O6/c1-4-25-27(26(21-11-12-23(32)24(33)19-21)34-29(40)37(25)30(41)43-3)36(20-38)16-8-15-35-17-13-31(14-18-35,28(39)42-2)22-9-6-5-7-10-22/h5-7,9-12,19-20,26H,4,8,13-18H2,1-3H3,(H,34,40).

What are the key properties of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate?

methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 57156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).