2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one

C22H19BrN2O — CID 3452020

IUPAC2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cc(C)cc(N2C(=O)c3ccccc3NC2c2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrN2O/c1-14-11-15(2)13-18(12-14)25-21(16-7-9-17(23)10-8-16)24-20-6-4-3-5-19(20)22(25)26/h3-13,21,24H,1-2H3
InChIKeyRONLLGCJLRDOAN-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.84
Rot. Bonds2

About 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one

2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3452020) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3452020
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cc(C)cc(N2C(=O)c3ccccc3NC2c2ccc(Br)cc2)c1
InChIInChI=1S/C22H19BrN2O/c1-14-11-15(2)13-18(12-14)25-21(16-7-9-17(23)10-8-16)24-20-6-4-3-5-19(20)22(25)26/h3-13,21,24H,1-2H3
InChIKeyRONLLGCJLRDOAN-UHFFFAOYSA-N
XLogP5.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one (CID 3452020) is 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one is Cc1cc(C)cc(N2C(=O)c3ccccc3NC2c2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is RONLLGCJLRDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O/c1-14-11-15(2)13-18(12-14)25-21(16-7-9-17(23)10-8-16)24-20-6-4-3-5-19(20)22(25)26/h3-13,21,24H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one?
2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 407.31 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3452020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).