6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one

C21H23BrN2O — CID 7488425

IUPAC6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H23BrN2O/c1-13-8-15(21(3,4)5)9-14(2)18(13)11-24-12-23-19-7-6-16(22)10-17(19)20(24)25/h6-10,12H,11H2,1-5H3
InChIKeyUZVVLABQCRZQLV-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.12
Rot. Bonds2

About 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one

6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one (PubChem CID 7488425) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one
PubChem CID7488425
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H23BrN2O/c1-13-8-15(21(3,4)5)9-14(2)18(13)11-24-12-23-19-7-6-16(22)10-17(19)20(24)25/h6-10,12H,11H2,1-5H3
InChIKeyUZVVLABQCRZQLV-UHFFFAOYSA-N
XLogP5.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 71000936
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754
6-bromo-3-[(5-chlorothiophen-2-yl)methyl]quinazolin-4-one
CID 47112822
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
6-bromo-3-[2-(2-methylbutan-2-ylamino)ethyl]quinazolin-4-one
CID 62563597
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 4531532
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one (CID 7488425) is 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one is Cc1cc(C(C)(C)C)cc(C)c1Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one?
The InChIKey is UZVVLABQCRZQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-13-8-15(21(3,4)5)9-14(2)18(13)11-24-12-23-19-7-6-16(22)10-17(19)20(24)25/h6-10,12H,11H2,1-5H3.
What are the key properties of 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one?
6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one has a molecular weight of 399.33 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 7488425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).