methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

C32H40F2N4O3 — CID 10745566

About methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10745566) has the molecular formula C32H40F2N4O3 and a molecular weight of 566.69 g/mol. Its IUPAC name is methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 10745566
• Molecular Formula: C32H40F2N4O3
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.31
• IUPAC Name: methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
• SMILES: CNC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
• InChI: InChI=1S/C32H40F2N4O3/c1-22-28(30(39)35-3)29(26-14-13-25(33)21-27(26)34)38(23(2)36-22)18-10-6-9-17-37-19-15-32(16-20-37,31(40)41-4)24-11-7-5-8-12-24/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3,(H,35,39)
• InChIKey: DCGSNFHTNRDXFG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (CID 10745566) is methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is CNC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F.

What is the InChIKey of methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is DCGSNFHTNRDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O3/c1-22-28(30(39)35-3)29(26-14-13-25(33)21-27(26)34)38(23(2)36-22)18-10-6-9-17-37-19-15-32(16-20-37,31(40)41-4)24-11-7-5-8-12-24/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3,(H,35,39).

What are the key properties of methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?

methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 566.69 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-[4-(2,4-difluorophenyl)-2,6-dimethyl-5-(methylcarbamoyl)-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10745566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).