6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C23H21F3N4O2 — CID 158022190

About 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 158022190) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
• PubChem CID: 158022190
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
• SMILES: C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1
• InChI: InChI=1S/C23H21F3N4O2/c1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26/h4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29)
• InChIKey: WRHGYIIXKQFRME-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?

The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 158022190) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?

The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.

What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?

The InChIKey is WRHGYIIXKQFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26/h4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29).

What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 442.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 158022190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).