methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C31H36F2N4O2 — CID 10506484

About methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10506484) has the molecular formula C31H36F2N4O2 and a molecular weight of 534.65 g/mol. Its IUPAC name is methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10506484
• Molecular Formula: C31H36F2N4O2
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H36F2N4O2/c1-22-28(30(38)39-3)29(24-12-13-26(32)27(33)20-24)37(23(2)35-22)17-9-5-8-16-36-18-14-31(21-34,15-19-36)25-10-6-4-7-11-25/h4,6-7,10-13,20,29H,5,8-9,14-19H2,1-3H3
• InChIKey: FCYFDSIYOJMHFF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 68.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
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 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10506484) is methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is FCYFDSIYOJMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O2/c1-22-28(30(38)39-3)29(24-12-13-26(32)27(33)20-24)37(23(2)35-22)17-9-5-8-16-36-18-14-31(21-34,15-19-36)25-10-6-4-7-11-25/h4,6-7,10-13,20,29H,5,8-9,14-19H2,1-3H3.

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

methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10506484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).