methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C28H33F2N5O6 — CID 90750045

About methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 90750045) has the molecular formula C28H33F2N5O6 and a molecular weight of 573.60 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 90750045
• Molecular Formula: C28H33F2N5O6
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=NC(=O)N(N(C=O)CC(O)CN2CCC(c3ccccn3)CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C28H33F2N5O6/c1-40-16-24-25(27(38)41-2)26(19-6-7-21(29)22(30)13-19)35(28(39)32-24)34(17-36)15-20(37)14-33-11-8-18(9-12-33)23-5-3-4-10-31-23/h3-7,10,13,17-18,20,25-26,37H,8-9,11-12,14-16H2,1-2H3
• InChIKey: WADVUQCWXWPKKY-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 124.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 90750045) is methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is COCC1=NC(=O)N(N(C=O)CC(O)CN2CCC(c3ccccn3)CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is WADVUQCWXWPKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O6/c1-40-16-24-25(27(38)41-2)26(19-6-7-21(29)22(30)13-19)35(28(39)32-24)34(17-36)15-20(37)14-33-11-8-18(9-12-33)23-5-3-4-10-31-23/h3-7,10,13,17-18,20,25-26,37H,8-9,11-12,14-16H2,1-2H3.

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 573.60 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[formyl-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-6-(methoxymethyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90750045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).