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

C₂₇H₃₀ClF₂N₅O₄ — CID 10554913

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

Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10554913) has the molecular formula C₂₇H₃₀ClF₂N₅O₄ and a molecular weight of 562.02 g/mol. Its IUPAC name is methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10554913
• Molecular Formula: C₂₇H₃₀ClF₂N₅O₄
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.20
• IUPAC Name: methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-7-8-21(29)22(30)15-18)35(27(38)32-17)26(37)31-9-4-10-33-11-13-34(14-12-33)20-6-3-5-19(28)16-20/h3,5-8,15-16,24H,4,9-14H2,1-2H3,(H,31,37)(H,32,38)
• InChIKey: IIGHIMZENWTPRU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
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-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10554913) is methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is IIGHIMZENWTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-7-8-21(29)22(30)15-18)35(27(38)32-17)26(37)31-9-4-10-33-11-13-34(14-12-33)20-6-3-5-19(28)16-20/h3,5-8,15-16,24H,4,9-14H2,1-2H3,(H,31,37)(H,32,38).

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

Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10554913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10554913 — identifiers, structure, computed properties (public domain)

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