(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate

C28H34F2N4O6 — CID 87314189

About (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 87314189) has the molecular formula C28H34F2N4O6 and a molecular weight of 560.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 87314189
• Molecular Formula: C28H34F2N4O6
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.24
• IUPAC Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)ON(CC=O)C(=O)c1ncc(-c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)cn1
• InChI: InChI=1S/C28H34F2N4O6/c1-27(2,3)40-34(11-12-35)25(36)24-31-15-20(16-32-24)19-13-21(29)23(22(30)14-19)38-17-18-5-9-33(10-6-18)26(37)39-28(4)7-8-28/h12-16,18H,5-11,17H2,1-4H3
• InChIKey: UMVWGUBNXQQCIZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 111.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate (CID 87314189) is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)ON(CC=O)C(=O)c1ncc(-c2cc(F)c(OCC3CCN(C(=O)OC4(C)CC4)CC3)c(F)c2)cn1.

What is the InChIKey of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is UMVWGUBNXQQCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O6/c1-27(2,3)40-34(11-12-35)25(36)24-31-15-20(16-32-24)19-13-21(29)23(22(30)14-19)38-17-18-5-9-33(10-6-18)26(37)39-28(4)7-8-28/h12-16,18H,5-11,17H2,1-4H3.

What are the key properties of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate?

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 560.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87314189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).