4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C23H23F3N6O — CID 156628105

About 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628105) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628105
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3cc(F)c(F)c(F)c3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C23H23F3N6O/c1-12-11-32(22-21-18(30(5)23(33)29-22)6-7-19(27-4)28-21)13(2)10-31(12)14(3)15-8-16(24)20(26)17(25)9-15/h6-9,12-14H,10-11H2,1-3,5H3/t12-,13+,14?/m1/s1
• InChIKey: BYMTWLLODKDVRM-AMIUJLCOSA-N
• XLogP: 3.96
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628105) is 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3cc(F)c(F)c(F)c3)C[C@@H]1C)nc(=O)n2C.

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

The InChIKey is BYMTWLLODKDVRM-AMIUJLCOSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-12-11-32(22-21-18(30(5)23(33)29-22)6-7-19(27-4)28-21)13(2)10-31(12)14(3)15-8-16(24)20(26)17(25)9-15/h6-9,12-14H,10-11H2,1-3,5H3/t12-,13+,14?/m1/s1.

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

4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 456.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).