8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane

C28H36F3N3O — CID 142128297

About 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane

8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane (PubChem CID 142128297) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane.

Molecular Properties

• Compound Name: 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane
• PubChem CID: 142128297
• Molecular Formula: C28H36F3N3O
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.28
• IUPAC Name: 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane
• SMILES: C=C(C=C(C)C)NC1=NC(c2ccccc2OC(F)(F)F)Nc2c(CC)cccc21.CCCCC
• InChI: InChI=1S/C23H24F3N3O.C5H12/c1-5-16-9-8-11-18-20(16)28-21(29-22(18)27-15(4)13-14(2)3)17-10-6-7-12-19(17)30-23(24,25)26;1-3-5-4-2/h6-13,21,28H,4-5H2,1-3H3,(H,27,29);3-5H2,1-2H3
• InChIKey: YNDQYXOPFWNSAJ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane?

The IUPAC name of 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane (CID 142128297) is 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane.

What is the SMILES notation for 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane?

The canonical SMILES for 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane is C=C(C=C(C)C)NC1=NC(c2ccccc2OC(F)(F)F)Nc2c(CC)cccc21.CCCCC.

What is the InChIKey of 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane?

The InChIKey is YNDQYXOPFWNSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.C5H12/c1-5-16-9-8-11-18-20(16)28-21(29-22(18)27-15(4)13-14(2)3)17-10-6-7-12-19(17)30-23(24,25)26;1-3-5-4-2/h6-13,21,28H,4-5H2,1-3H3,(H,27,29);3-5H2,1-2H3.

What are the key properties of 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane?

8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane has a molecular weight of 487.61 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-N-(4-methylpenta-1,3-dien-2-yl)-2-[2-(trifluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-amine;pentane is sourced from PubChem (CID 142128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).