6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C12H11BrF3N3O — CID 178097786

IUPAC6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2c(Br)c(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1
InChIInChI=1S/C12H11BrF3N3O/c1-4(17)6-3-7-10(18-5(2)19-11(7)20)9(13)8(6)12(14,15)16/h3-4H,17H2,1-2H3,(H,18,19,20)
InChIKeyRJFYIWCSUFWDAX-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.03
Rot. Bonds1

About 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097786) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097786
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2c(Br)c(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1
InChIInChI=1S/C12H11BrF3N3O/c1-4(17)6-3-7-10(18-5(2)19-11(7)20)9(13)8(6)12(14,15)16/h3-4H,17H2,1-2H3,(H,18,19,20)
InChIKeyRJFYIWCSUFWDAX-UHFFFAOYSA-N
XLogP3.03
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098446
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-bromo-2,8-dimethyl-3H-quinazolin-4-one
CID 137009991
8-bromo-2,7-dimethyl-3H-quinazolin-4-one
CID 135894574
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098237
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
8-bromo-6-chloro-2-methyl-3H-quinazolin-4-one
CID 136799212
6-bromo-2-methyl-7-(2,2,2-trifluoroethoxy)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 163365640
8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097192
8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097597
6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097786) is 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2c(Br)c(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1.
What is the InChIKey of 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is RJFYIWCSUFWDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-4(17)6-3-7-10(18-5(2)19-11(7)20)9(13)8(6)12(14,15)16/h3-4H,17H2,1-2H3,(H,18,19,20).
What are the key properties of 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 350.14 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).