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

C29H33F3N6O6 — CID 10747201

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

methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10747201) has the molecular formula C29H33F3N6O6 and a molecular weight of 618.61 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10747201
• Molecular Formula: C29H33F3N6O6
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.24
• IUPAC Name: methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
• InChI: InChI=1S/C29H33F3N6O6/c1-43-16-22-24(27(40)44-2)25(18-14-20(31)21(32)15-19(18)30)38(29(42)35-22)28(41)34-8-5-9-36-10-12-37(13-11-36)23-7-4-3-6-17(23)26(33)39/h3-4,6-7,14-15,25H,5,8-13,16H2,1-2H3,(H2,33,39)(H,34,41)(H,35,42)
• InChIKey: JHAYORQLJMSTOO-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 146.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10747201) is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2cc(F)c(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]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is JHAYORQLJMSTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O6/c1-43-16-22-24(27(40)44-2)25(18-14-20(31)21(32)15-19(18)30)38(29(42)35-22)28(41)34-8-5-9-36-10-12-37(13-11-36)23-7-4-3-6-17(23)26(33)39/h3-4,6-7,14-15,25H,5,8-13,16H2,1-2H3,(H2,33,39)(H,34,41)(H,35,42).

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

methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 618.61 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-4-(2,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10747201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).