3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline

C26H30F3N5O3 — CID 166476191

About 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline

3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline (PubChem CID 166476191) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline
• PubChem CID: 166476191
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline
• SMILES: COc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc1n2C(C)(C)CN1
• InChI: InChI=1S/C26H30F3N5O3/c1-14(15-7-16(26(27,28)29)9-17(30)8-15)32-23-19-10-22(37-18-5-6-36-12-18)21(35-4)11-20(19)34-24(33-23)31-13-25(34,2)3/h7-11,14,18H,5-6,12-13,30H2,1-4H3,(H,31,32,33)/t14-,18?/m1/s1
• InChIKey: WRUIXPYPUUNWSF-IKJXHCRLSA-N
• XLogP: 4.64
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The IUPAC name of 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline (CID 166476191) is 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline is COc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc1n2C(C)(C)CN1.

What is the InChIKey of 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

The InChIKey is WRUIXPYPUUNWSF-IKJXHCRLSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-14(15-7-16(26(27,28)29)9-17(30)8-15)32-23-19-10-22(37-18-5-6-36-12-18)21(35-4)11-20(19)34-24(33-23)31-13-25(34,2)3/h7-11,14,18H,5-6,12-13,30H2,1-4H3,(H,31,32,33)/t14-,18?/m1/s1.

What are the key properties of 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline?

3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 517.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[8-methoxy-1,1-dimethyl-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-ylidene]amino]ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166476191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).