methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H33F2N5O6 — CID 10627155

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

methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10627155) has the molecular formula C29H33F2N5O6 and a molecular weight of 585.61 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10627155
• Molecular Formula: C29H33F2N5O6
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H33F2N5O6/c1-18-24(27(38)42-3)25(19-9-10-21(30)22(31)17-19)36(29(40)33-18)28(39)32-11-6-12-34-13-15-35(16-14-34)23-8-5-4-7-20(23)26(37)41-2/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,32,39)(H,33,40)
• InChIKey: FANFEKCLDFPOHE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10627155) is methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is FANFEKCLDFPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O6/c1-18-24(27(38)42-3)25(19-9-10-21(30)22(31)17-19)36(29(40)33-18)28(39)32-11-6-12-34-13-15-35(16-14-34)23-8-5-4-7-20(23)26(37)41-2/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,32,39)(H,33,40).

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

methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[3-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10627155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).