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

C29H34F2N6O5 — CID 11802456

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

methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11802456) has the molecular formula C29H34F2N6O5 and a molecular weight of 584.62 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11802456
• Molecular Formula: C29H34F2N6O5
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.26
• IUPAC Name: methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
• InChI: InChI=1S/C29H34F2N6O5/c1-3-22-24(27(39)42-2)25(19-10-9-18(30)17-21(19)31)37(29(41)34-22)28(40)33-11-6-12-35-13-15-36(16-14-35)23-8-5-4-7-20(23)26(32)38/h4-5,7-10,17,25H,3,6,11-16H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
• InChIKey: ZTAFSHDVHGVXTJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
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-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11802456) is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCC1=C(C(=O)OC)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1.

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

The InChIKey is ZTAFSHDVHGVXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O5/c1-3-22-24(27(39)42-2)25(19-10-9-18(30)17-21(19)31)37(29(41)34-22)28(40)33-11-6-12-35-13-15-36(16-14-35)23-8-5-4-7-20(23)26(32)38/h4-5,7-10,17,25H,3,6,11-16H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41).

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

methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 584.62 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11802456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).