6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C20H17BrF3N3 — CID 164897536

IUPAC6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESC[C@@H](Nc1nc(C2CC2)nc2ccc(Br)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17BrF3N3/c1-11(13-3-2-4-14(9-13)20(22,23)24)25-19-16-10-15(21)7-8-17(16)26-18(27-19)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyACAAHEAXVDLLPR-LLVKDONJSA-N
MW436.28 g/mol
LogP6.46
Rot. Bonds4

About 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 164897536) has the molecular formula C20H17BrF3N3 and a molecular weight of 436.28 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID164897536
Molecular FormulaC20H17BrF3N3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Name6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESC[C@@H](Nc1nc(C2CC2)nc2ccc(Br)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17BrF3N3/c1-11(13-3-2-4-14(9-13)20(22,23)24)25-19-16-10-15(21)7-8-17(16)26-18(27-19)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyACAAHEAXVDLLPR-LLVKDONJSA-N
XLogP6.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175277340
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
CID 175836509
N-[1-(3-bromophenyl)ethyl]-6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80979147
4-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43110480
3-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478223
6-(cyclohexen-1-yl)-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 164948884
2-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-6,7-dimethoxyquinazolin-4-amine
CID 169132977
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
CID 175277359
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43221563
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
CID 174222516

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 164897536) is 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is C[C@@H](Nc1nc(C2CC2)nc2ccc(Br)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is ACAAHEAXVDLLPR-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17BrF3N3/c1-11(13-3-2-4-14(9-13)20(22,23)24)25-19-16-10-15(21)7-8-17(16)26-18(27-19)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 436.28 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 164897536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).