6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

C25H26BrF3N4O3 — CID 166476228

IUPAC6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(c(Br)c1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1
InChIInChI=1S/C25H26BrF3N4O3/c1-13-16(5-4-6-17(13)25(27,28)29)14(2)31-23-20-18(33-9-8-30-24(33)32-23)11-19(34-3)22(21(20)26)36-15-7-10-35-12-15/h4-6,11,14-15H,7-10,12H2,1-3H3,(H,30,31,32)/t14-,15?/m1/s1
InChIKeyHUIXPHBZPZGCCM-GICMACPYSA-N
MW567.41 g/mol
LogP5.39
Rot. Bonds5

About 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476228) has the molecular formula C25H26BrF3N4O3 and a molecular weight of 567.41 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
PubChem CID166476228
Molecular FormulaC25H26BrF3N4O3
Molecular Weight567.41 g/mol
Exact Mass566.11
IUPAC Name6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(c(Br)c1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1
InChIInChI=1S/C25H26BrF3N4O3/c1-13-16(5-4-6-17(13)25(27,28)29)14(2)31-23-20-18(33-9-8-30-24(33)32-23)11-19(34-3)22(21(20)26)36-15-7-10-35-12-15/h4-6,11,14-15H,7-10,12H2,1-3H3,(H,30,31,32)/t14-,15?/m1/s1
InChIKeyHUIXPHBZPZGCCM-GICMACPYSA-N
XLogP5.39
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The IUPAC name of 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (CID 166476228) is 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.
What is the SMILES notation for 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The canonical SMILES for 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is COc1cc2c(c(Br)c1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1.
What is the InChIKey of 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The InChIKey is HUIXPHBZPZGCCM-GICMACPYSA-N. The full InChI is InChI=1S/C25H26BrF3N4O3/c1-13-16(5-4-6-17(13)25(27,28)29)14(2)31-23-20-18(33-9-8-30-24(33)32-23)11-19(34-3)22(21(20)26)36-15-7-10-35-12-15/h4-6,11,14-15H,7-10,12H2,1-3H3,(H,30,31,32)/t14-,15?/m1/s1.
What are the key properties of 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine has a molecular weight of 567.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).