N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C22H20F4N6O2 — CID 123216198

About N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 123216198) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 123216198
• Molecular Formula: C22H20F4N6O2
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: C=C(OC(F)(F)F)C(=CC)N1CCOc2cnc(Nc3ccc(-n4cnc(C)c4)c(F)c3)nc21
• InChI: InChI=1S/C22H20F4N6O2/c1-4-17(14(3)34-22(24,25)26)32-7-8-33-19-10-27-21(30-20(19)32)29-15-5-6-18(16(23)9-15)31-11-13(2)28-12-31/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,29,30)
• InChIKey: WSLRKFLFBKNZBL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 123216198) is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is C=C(OC(F)(F)F)C(=CC)N1CCOc2cnc(Nc3ccc(-n4cnc(C)c4)c(F)c3)nc21.

What is the InChIKey of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is WSLRKFLFBKNZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-4-17(14(3)34-22(24,25)26)32-7-8-33-19-10-27-21(30-20(19)32)29-15-5-6-18(16(23)9-15)31-11-13(2)28-12-31/h4-6,9-12H,3,7-8H2,1-2H3,(H,27,29,30).

What are the key properties of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 476.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 123216198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).