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

C25H27F3N6O2 — CID 156628034

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

6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628034) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628034
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]1COC)nc(=O)n2C
• InChI: InChI=1S/C25H27F3N6O2/c1-15-12-34(23-22-20(32(4)24(35)31-23)10-11-21(29-3)30-22)19(14-36-5)13-33(15)16(2)17-6-8-18(9-7-17)25(26,27)28/h6-11,15-16,19H,12-14H2,1-2,4-5H3/t15-,16?,19-/m1/s1
• InChIKey: HZEVOEXKWGVPEO-XBOMOHCESA-N
• XLogP: 4.18
• TPSA: 67.85 Ų
• 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	4.18
H-Bond Donors ≤ 5	0
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 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628034) is 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.

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

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

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

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

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

6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 500.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-4-[(2R,5R)-2-(methoxymethyl)-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).