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

C26H29F3N6O — CID 156628073

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

4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628073) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628073
• Molecular Formula: C26H29F3N6O
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]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(CC)c3ccc(C(F)(F)F)cc3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C26H29F3N6O/c1-6-19-15-34(24-23-21(33(5)25(36)32-24)12-13-22(30-4)31-23)16(3)14-35(19)20(7-2)17-8-10-18(11-9-17)26(27,28)29/h8-13,16,19-20H,6-7,14-15H2,1-3,5H3/t16-,19+,20?/m0/s1
• InChIKey: GRAYHTHFZNVOEE-VPSRXSMPSA-N
• XLogP: 5.34
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628073) is 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]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(CC)c3ccc(C(F)(F)F)cc3)C[C@@H]1C)nc(=O)n2C.

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

The InChIKey is GRAYHTHFZNVOEE-VPSRXSMPSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-6-19-15-34(24-23-21(33(5)25(36)32-24)12-13-22(30-4)31-23)16(3)14-35(19)20(7-2)17-8-10-18(11-9-17)26(27,28)29/h8-13,16,19-20H,6-7,14-15H2,1-3,5H3/t16-,19+,20?/m0/s1.

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

4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 498.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).