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

C30H37F2N5O3 — CID 10437624

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

methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10437624) has the molecular formula C30H37F2N5O3 and a molecular weight of 553.65 g/mol. Its IUPAC name is methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10437624
• Molecular Formula: C30H37F2N5O3
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H37F2N5O3/c1-20-27(30(39)40-3)28(22-11-12-24(31)25(32)19-22)37(21(2)34-20)14-8-4-7-13-35-15-17-36(18-16-35)26-10-6-5-9-23(26)29(33)38/h5-6,9-12,19,28H,4,7-8,13-18H2,1-3H3,(H2,33,38)
• InChIKey: JMWBXYKHUPFCLZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 91.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10437624) is methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

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

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

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

The InChIKey is JMWBXYKHUPFCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O3/c1-20-27(30(39)40-3)28(22-11-12-24(31)25(32)19-22)37(21(2)34-20)14-8-4-7-13-35-15-17-36(18-16-35)26-10-6-5-9-23(26)29(33)38/h5-6,9-12,19,28H,4,7-8,13-18H2,1-3H3,(H2,33,38).

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

methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[4-(2-carbamoylphenyl)piperazin-1-yl]pentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10437624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).