5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol

C21H24F3N5O2 — CID 166476301

IUPAC5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol
SMILESCOc1cc2c(cc1O)C(N[C@H](C)c1cc(N)cc(C(F)(F)F)c1)=NC1N(C)CCN21
InChIInChI=1S/C21H24F3N5O2/c1-11(12-6-13(21(22,23)24)8-14(25)7-12)26-19-15-9-17(30)18(31-3)10-16(15)29-5-4-28(2)20(29)27-19/h6-11,20,30H,4-5,25H2,1-3H3,(H,26,27)/t11-,20?/m1/s1
InChIKeyCCAHYCFDSMMGAP-UAPALYRASA-N
MW435.45 g/mol
LogP3.15
Rot. Bonds3

About 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol

5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol (PubChem CID 166476301) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol.

Molecular Properties

Compound Name5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol
PubChem CID166476301
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol
SMILESCOc1cc2c(cc1O)C(N[C@H](C)c1cc(N)cc(C(F)(F)F)c1)=NC1N(C)CCN21
InChIInChI=1S/C21H24F3N5O2/c1-11(12-6-13(21(22,23)24)8-14(25)7-12)26-19-15-9-17(30)18(31-3)10-16(15)29-5-4-28(2)20(29)27-19/h6-11,20,30H,4-5,25H2,1-3H3,(H,26,27)/t11-,20?/m1/s1
InChIKeyCCAHYCFDSMMGAP-UAPALYRASA-N
XLogP3.15
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol?
The IUPAC name of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol (CID 166476301) is 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol.
What is the SMILES notation for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol?
The canonical SMILES for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol is COc1cc2c(cc1O)C(N[C@H](C)c1cc(N)cc(C(F)(F)F)c1)=NC1N(C)CCN21.
What is the InChIKey of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol?
The InChIKey is CCAHYCFDSMMGAP-UAPALYRASA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-11(12-6-13(21(22,23)24)8-14(25)7-12)26-19-15-9-17(30)18(31-3)10-16(15)29-5-4-28(2)20(29)27-19/h6-11,20,30H,4-5,25H2,1-3H3,(H,26,27)/t11-,20?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol?
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol has a molecular weight of 435.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-8-methoxy-3-methyl-2,3a-dihydro-1H-imidazo[1,2-a]quinazolin-7-ol is sourced from PubChem (CID 166476301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).