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

C30H33F2N5O5 — CID 10627090

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

methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10627090) has the molecular formula C30H33F2N5O5 and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10627090
• Molecular Formula: C30H33F2N5O5
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
• InChI: InChI=1S/C30H33F2N5O5/c1-41-18-24-25(27(38)42-2)26(20-9-10-22(31)23(32)17-20)37(29(40)35-24)28(39)34-13-6-14-36-15-11-30(19-33,12-16-36)21-7-4-3-5-8-21/h3-5,7-10,17,26H,6,11-16,18H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: JXDBPRQKWGFDFQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10627090) is methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is JXDBPRQKWGFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O5/c1-41-18-24-25(27(38)42-2)26(20-9-10-22(31)23(32)17-20)37(29(40)35-24)28(39)34-13-6-14-36-15-11-30(19-33,12-16-36)21-7-4-3-5-8-21/h3-5,7-10,17,26H,6,11-16,18H2,1-2H3,(H,34,39)(H,35,40).

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

methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(4-cyano-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10627090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).