methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C28H33F2N5O5 — CID 57042306

About methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57042306) has the molecular formula C28H33F2N5O5 and a molecular weight of 557.60 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 57042306
• Molecular Formula: C28H33F2N5O5
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.24
• IUPAC Name: methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COCN(C(=O)CCCN1CCC(c2ccccn2)CC1)C1=NC(=O)NC(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C28H33F2N5O5/c1-39-17-35(23(36)7-5-13-34-14-10-18(11-15-34)22-6-3-4-12-31-22)26-24(27(37)40-2)25(32-28(38)33-26)19-8-9-20(29)21(30)16-19/h3-4,6,8-9,12,16,18,24-25H,5,7,10-11,13-15,17H2,1-2H3,(H,32,38)
• InChIKey: BLJKNSCGFANSTA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 113.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 57042306) is methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COCN(C(=O)CCCN1CCC(c2ccccn2)CC1)C1=NC(=O)NC(c2ccc(F)c(F)c2)C1C(=O)OC.

What is the InChIKey of methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BLJKNSCGFANSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O5/c1-39-17-35(23(36)7-5-13-34-14-10-18(11-15-34)22-6-3-4-12-31-22)26-24(27(37)40-2)25(32-28(38)33-26)19-8-9-20(29)21(30)16-19/h3-4,6,8-9,12,16,18,24-25H,5,7,10-11,13-15,17H2,1-2H3,(H,32,38).

What are the key properties of methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3,4-difluorophenyl)-4-[methoxymethyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57042306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).