(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C21H17BrN2O3 — CID 25354877

IUPAC(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(Br)c2)c1
InChIInChI=1S/C21H17BrN2O3/c1-27-15-6-4-5-14(12-15)24-20(13-9-10-19(25)17(22)11-13)23-18-8-3-2-7-16(18)21(24)26/h2-12,20,23,25H,1H3/t20-/m0/s1
InChIKeyGSEWLSJDPKKIBR-FQEVSTJZSA-N
MW425.28 g/mol
LogP4.93
Rot. Bonds3

About (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25354877) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID25354877
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(Br)c2)c1
InChIInChI=1S/C21H17BrN2O3/c1-27-15-6-4-5-14(12-15)24-20(13-9-10-19(25)17(22)11-13)23-18-8-3-2-7-16(18)21(24)26/h2-12,20,23,25H,1H3/t20-/m0/s1
InChIKeyGSEWLSJDPKKIBR-FQEVSTJZSA-N
XLogP4.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 17409789
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
CID 52529927
3-(3-methoxyphenyl)-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 75412903
3-(4-tert-butylphenyl)-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687475
2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
N-ethyl-2-[2-methoxy-4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 55355452
methyl 4-[(2R)-6-bromo-3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 1009300
(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
(2R)-2-(3,4-dihydroxyphenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 25354877) is (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(Br)c2)c1.
What is the InChIKey of (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is GSEWLSJDPKKIBR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-27-15-6-4-5-14(12-15)24-20(13-9-10-19(25)17(22)11-13)23-18-8-3-2-7-16(18)21(24)26/h2-12,20,23,25H,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 425.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).