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

C27H31F2N5O4 — CID 10554140

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

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10554140) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10554140
• Molecular Formula: C27H31F2N5O4
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H31F2N5O4/c1-18-23(25(35)38-2)24(19-9-10-21(28)22(29)17-19)34(27(37)31-18)26(36)30-11-6-12-32-13-15-33(16-14-32)20-7-4-3-5-8-20/h3-5,7-10,17,24H,6,11-16H2,1-2H3,(H,30,36)(H,31,37)
• InChIKey: LXRTYSPGPRSKRZ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.40
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 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 10554140) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is LXRTYSPGPRSKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-18-23(25(35)38-2)24(19-9-10-21(28)22(29)17-19)34(27(37)31-18)26(36)30-11-6-12-32-13-15-33(16-14-32)20-7-4-3-5-8-20/h3-5,7-10,17,24H,6,11-16H2,1-2H3,(H,30,36)(H,31,37).

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

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperazin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10554140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).