methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H32F2N6O6 — CID 20674612

About methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20674612) has the molecular formula C28H32F2N6O6 and a molecular weight of 586.60 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20674612
• Molecular Formula: C28H32F2N6O6
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC/C(CN2CCC(c3ccccn3)CC2)=N/O)C(=O)N1
• InChI: InChI=1S/C28H32F2N6O6/c1-41-16-23-24(26(37)42-2)25(18-6-7-20(29)21(30)13-18)36(28(39)33-23)27(38)32-14-19(34-40)15-35-11-8-17(9-12-35)22-5-3-4-10-31-22/h3-7,10,13,17,25,40H,8-9,11-12,14-16H2,1-2H3,(H,32,38)(H,33,39)/b34-19-
• InChIKey: KDXPVQLGKPHQSJ-FZKWRIDDSA-N
• XLogP: 2.92
• TPSA: 145.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20674612) is methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NC/C(CN2CCC(c3ccccn3)CC2)=N/O)C(=O)N1.

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

The InChIKey is KDXPVQLGKPHQSJ-FZKWRIDDSA-N. The full InChI is InChI=1S/C28H32F2N6O6/c1-41-16-23-24(26(37)42-2)25(18-6-7-20(29)21(30)13-18)36(28(39)33-23)27(38)32-14-19(34-40)15-35-11-8-17(9-12-35)22-5-3-4-10-31-22/h3-7,10,13,17,25,40H,8-9,11-12,14-16H2,1-2H3,(H,32,38)(H,33,39)/b34-19-.

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

methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 586.60 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20674612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).