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

C32H38F2N4O3 — CID 10554957

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

methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate (PubChem CID 10554957) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10554957
• Molecular Formula: C32H38F2N4O3
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1
• InChI: InChI=1S/C32H38F2N4O3/c1-23-36-28(21-40-2)29(31(39)41-3)30(24-12-13-26(33)27(34)20-24)38(23)17-9-5-8-16-37-18-14-32(22-35,15-19-37)25-10-6-4-7-11-25/h4,6-7,10-13,20,30H,5,8-9,14-19,21H2,1-3H3
• InChIKey: JCTVCYAMDFKFLR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate (CID 10554957) is methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1.

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

The InChIKey is JCTVCYAMDFKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-23-36-28(21-40-2)29(31(39)41-3)30(24-12-13-26(33)27(34)20-24)38(23)17-9-5-8-16-37-18-14-32(22-35,15-19-37)25-10-6-4-7-11-25/h4,6-7,10-13,20,30H,5,8-9,14-19,21H2,1-3H3.

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

methyl 3-[5-(4-cyano-4-phenylpiperidin-1-yl)pentyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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)-6-(methoxymethyl)-2-methyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10554957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).