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

C28H31F2N5O6 — CID 57043475

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

methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57043475) has the molecular formula C28H31F2N5O6 and a molecular weight of 571.58 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[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-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 57043475
• Molecular Formula: C28H31F2N5O6
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1C(N(C(=O)CCCN2CCC(c3ccccn3)CC2)C(=O)OC)=NC(=O)NC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H31F2N5O6/c1-40-26(37)23-24(18-8-9-19(29)20(30)16-18)32-27(38)33-25(23)35(28(39)41-2)22(36)7-5-13-34-14-10-17(11-15-34)21-6-3-4-12-31-21/h3-4,6,8-9,12,16-17,23-24H,5,7,10-11,13-15H2,1-2H3,(H,32,38)
• InChIKey: NDKYUNWAEHAZTN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[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-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 57043475) is methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[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-[methoxycarbonyl-[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-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1C(N(C(=O)CCCN2CCC(c3ccccn3)CC2)C(=O)OC)=NC(=O)NC1c1ccc(F)c(F)c1.

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

The InChIKey is NDKYUNWAEHAZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O6/c1-40-26(37)23-24(18-8-9-19(29)20(30)16-18)32-27(38)33-25(23)35(28(39)41-2)22(36)7-5-13-34-14-10-17(11-15-34)21-6-3-4-12-31-21/h3-4,6,8-9,12,16-17,23-24H,5,7,10-11,13-15H2,1-2H3,(H,32,38).

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

methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 571.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3,4-difluorophenyl)-4-[methoxycarbonyl-[4-(4-pyridin-2-ylpiperidin-1-yl)butanoyl]amino]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57043475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).