2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C22H25BrN2O4 — CID 42919178

IUPAC2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc(Br)c1OC
InChIInChI=1S/C22H25BrN2O4/c1-3-28-19-12-14(11-17(23)20(19)27-2)21-24-18-9-5-4-8-16(18)22(26)25(21)13-15-7-6-10-29-15/h4-5,8-9,11-12,15,21,24H,3,6-7,10,13H2,1-2H3
InChIKeyZDYVJNPCHXQCFH-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.60
Rot. Bonds6

About 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 42919178) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID42919178
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc(Br)c1OC
InChIInChI=1S/C22H25BrN2O4/c1-3-28-19-12-14(11-17(23)20(19)27-2)21-24-18-9-5-4-8-16(18)22(26)25(21)13-15-7-6-10-29-15/h4-5,8-9,11-12,15,21,24H,3,6-7,10,13H2,1-2H3
InChIKeyZDYVJNPCHXQCFH-UHFFFAOYSA-N
XLogP4.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
(2R)-2-(3-fluoro-4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038506
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 26638808
2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 24512402
(2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638993
2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779756
(2R)-2-(4-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384441
N-ethyl-2-[2-methoxy-4-[(2S)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 51546805
N-ethyl-2-[2-methoxy-4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 51546802
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
2-(2-hydroxy-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 17396250

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 42919178) is 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is CCOc1cc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ZDYVJNPCHXQCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-3-28-19-12-14(11-17(23)20(19)27-2)21-24-18-9-5-4-8-16(18)22(26)25(21)13-15-7-6-10-29-15/h4-5,8-9,11-12,15,21,24H,3,6-7,10,13H2,1-2H3.
What are the key properties of 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 461.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 42919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).