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

C27H31F3N6O2 — CID 156627964

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

4-[(2S,5S)-5-(ethoxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156627964) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[(2S,5S)-5-(ethoxymethyl)-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,5S)-5-(ethoxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156627964
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 4-[(2S,5S)-5-(ethoxymethyl)-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](COCC)N(C(CC)c3ccc(C(F)(F)F)cc3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C27H31F3N6O2/c1-6-21(18-8-10-19(11-9-18)27(28,29)30)36-14-17(3)35(15-20(36)16-38-7-2)25-24-22(34(5)26(37)33-25)12-13-23(31-4)32-24/h8-13,17,20-21H,6-7,14-16H2,1-3,5H3/t17-,20-,21?/m0/s1
• InChIKey: ZGGIBCNJIFSPAD-LTGDSAQFSA-N
• XLogP: 4.96
• TPSA: 67.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.96
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 4-[(2S,5S)-5-(ethoxymethyl)-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,5S)-5-(ethoxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156627964) is 4-[(2S,5S)-5-(ethoxymethyl)-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,5S)-5-(ethoxymethyl)-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,5S)-5-(ethoxymethyl)-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](COCC)N(C(CC)c3ccc(C(F)(F)F)cc3)C[C@@H]1C)nc(=O)n2C.

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

The InChIKey is ZGGIBCNJIFSPAD-LTGDSAQFSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-6-21(18-8-10-19(11-9-18)27(28,29)30)36-14-17(3)35(15-20(36)16-38-7-2)25-24-22(34(5)26(37)33-25)12-13-23(31-4)32-24/h8-13,17,20-21H,6-7,14-16H2,1-3,5H3/t17-,20-,21?/m0/s1.

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

4-[(2S,5S)-5-(ethoxymethyl)-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 528.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-5-(ethoxymethyl)-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 156627964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).