methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C31H38F2N4O4 — CID 10626843

About methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10626843) has the molecular formula C31H38F2N4O4 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10626843
• Molecular Formula: C31H38F2N4O4
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.29
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H38F2N4O4/c1-21-28(31(39)41-4)29(23-12-13-25(32)26(33)20-23)37(22(2)34-21)15-9-5-8-14-35-16-18-36(19-17-35)27-11-7-6-10-24(27)30(38)40-3/h6-7,10-13,20,29H,5,8-9,14-19H2,1-4H3
• InChIKey: JYFJUOGHGPLWFO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10626843) is methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The InChIKey is JYFJUOGHGPLWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O4/c1-21-28(31(39)41-4)29(23-12-13-25(32)26(33)20-23)37(22(2)34-21)15-9-5-8-14-35-16-18-36(19-17-35)27-11-7-6-10-24(27)30(38)40-3/h6-7,10-13,20,29H,5,8-9,14-19H2,1-4H3.

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[5-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).