4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C25H27F3N6O2 — CID 168744465

About 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 168744465) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 168744465
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]1CO)nc(=O)n2C
• InChI: InChI=1S/C25H27F3N6O2/c1-5-18-12-34(23-22-20(32(4)24(36)31-23)10-11-21(29-3)30-22)19(14-35)13-33(18)15(2)16-6-8-17(9-7-16)25(26,27)28/h6-11,15,18-19,35H,5,12-14H2,1-2,4H3/t15?,18-,19-/m1/s1
• InChIKey: MWYXNAWAGXYUGX-JCNKGUCWSA-N
• XLogP: 3.92
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 168744465) is 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]1CO)nc(=O)n2C.

What is the InChIKey of 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is MWYXNAWAGXYUGX-JCNKGUCWSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-5-18-12-34(23-22-20(32(4)24(36)31-23)10-11-21(29-3)30-22)19(14-35)13-33(18)15(2)16-6-8-17(9-7-16)25(26,27)28/h6-11,15,18-19,35H,5,12-14H2,1-2,4H3/t15?,18-,19-/m1/s1.

What are the key properties of 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 500.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R)-5-ethyl-2-(hydroxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 168744465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).