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

C12H9Br2F3N2O — CID 178098446

IUPAC8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2c(Br)c(C(F)(F)F)c(C(C)Br)cc2c(=O)[nH]1
InChIInChI=1S/C12H9Br2F3N2O/c1-4(13)6-3-7-10(18-5(2)19-11(7)20)9(14)8(6)12(15,16)17/h3-4H,1-2H3,(H,18,19,20)
InChIKeyAYPRCMNTPCHJAQ-UHFFFAOYSA-N
MW414.02 g/mol
LogP4.47
Rot. Bonds1

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

8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098446) has the molecular formula C12H9Br2F3N2O and a molecular weight of 414.02 g/mol. Its IUPAC name is 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178098446
Molecular FormulaC12H9Br2F3N2O
Molecular Weight414.02 g/mol
Exact Mass411.90
IUPAC Name8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2c(Br)c(C(F)(F)F)c(C(C)Br)cc2c(=O)[nH]1
InChIInChI=1S/C12H9Br2F3N2O/c1-4(13)6-3-7-10(18-5(2)19-11(7)20)9(14)8(6)12(15,16)17/h3-4H,1-2H3,(H,18,19,20)
InChIKeyAYPRCMNTPCHJAQ-UHFFFAOYSA-N
XLogP4.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.02
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097786
8-bromo-2,7-dimethyl-3H-quinazolin-4-one
CID 135894574
6-bromo-2,8-dimethyl-3H-quinazolin-4-one
CID 137009991
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
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
6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097192
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
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
6-iodo-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135428135
2-methyl-7-propan-2-yl-3H-thieno[3,4-d]pyrimidin-4-one
CID 158455247

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098446) is 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2c(Br)c(C(F)(F)F)c(C(C)Br)cc2c(=O)[nH]1.
What is the InChIKey of 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is AYPRCMNTPCHJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F3N2O/c1-4(13)6-3-7-10(18-5(2)19-11(7)20)9(14)8(6)12(15,16)17/h3-4H,1-2H3,(H,18,19,20).
What are the key properties of 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 414.02 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).