5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C28H32F2N6O4 — CID 10674333

About 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide

5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10674333) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
• PubChem CID: 10674333
• Molecular Formula: C28H32F2N6O4
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
• SMILES: CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H32F2N6O4/c1-17-24(18(2)37)25(19-8-9-21(29)22(30)16-19)36(28(40)33-17)27(39)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)26(31)38/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H2,31,38)(H,32,39)(H,33,40)
• InChIKey: MGEPWLHHOOYNQU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
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 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?

The IUPAC name of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 10674333) is 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

What is the SMILES notation for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?

The canonical SMILES for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?

The InChIKey is MGEPWLHHOOYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-17-24(18(2)37)25(19-8-9-21(29)22(30)16-19)36(28(40)33-17)27(39)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)26(31)38/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H2,31,38)(H,32,39)(H,33,40).

What are the key properties of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide?

5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10674333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).