2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C16H15BrN2O — CID 62007872

IUPAC2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(-c3ccc(Br)cc3)nc2C1
InChIInChI=1S/C16H15BrN2O/c1-16(2)7-13-12(14(20)8-16)9-18-15(19-13)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyZIGDMCANWADSQW-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.06
Rot. Bonds1

About 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 62007872) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID62007872
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(-c3ccc(Br)cc3)nc2C1
InChIInChI=1S/C16H15BrN2O/c1-16(2)7-13-12(14(20)8-16)9-18-15(19-13)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyZIGDMCANWADSQW-UHFFFAOYSA-N
XLogP4.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 62007872) is 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(-c3ccc(Br)cc3)nc2C1.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is ZIGDMCANWADSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-16(2)7-13-12(14(20)8-16)9-18-15(19-13)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 331.21 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 62007872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).