8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine

C27H31F3N4O3 — CID 166476642

About 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine

8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476642) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

• Compound Name: 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine
• PubChem CID: 166476642
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine
• SMILES: COc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2C(C)(C)CN1
• InChI: InChI=1S/C27H31F3N4O3/c1-15-18(7-6-8-20(15)27(28,29)30)16(2)32-24-19-11-23(37-17-9-10-36-13-17)22(35-5)12-21(19)34-25(33-24)31-14-26(34,3)4/h6-8,11-12,16-17H,9-10,13-14H2,1-5H3,(H,31,32,33)/t16-,17?/m1/s1
• InChIKey: PKIGMJKBMDHRQU-TZHYSIJRSA-N
• XLogP: 5.36
• TPSA: 69.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine (CID 166476642) is 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine.

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

The canonical SMILES for 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine is COc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2C(C)(C)CN1.

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

The InChIKey is PKIGMJKBMDHRQU-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-15-18(7-6-8-20(15)27(28,29)30)16(2)32-24-19-11-23(37-17-9-10-36-13-17)22(35-5)12-21(19)34-25(33-24)31-14-26(34,3)4/h6-8,11-12,16-17H,9-10,13-14H2,1-5H3,(H,31,32,33)/t16-,17?/m1/s1.

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

8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine has a molecular weight of 516.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-1,1-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydroimidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).