(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one

C19H21BrN2O3 — CID 9008449

IUPAC(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C19H21BrN2O3/c1-4-11(2)22-18(14-9-12(20)10-16(25-3)17(14)23)21-15-8-6-5-7-13(15)19(22)24/h5-11,18,21,23H,4H2,1-3H3/t11-,18+/m0/s1
InChIKeyWVODGKJMBVCNMA-BBATYDOGSA-N
MW405.29 g/mol
LogP4.53
Rot. Bonds4

About (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one

(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 9008449) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
PubChem CID9008449
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C19H21BrN2O3/c1-4-11(2)22-18(14-9-12(20)10-16(25-3)17(14)23)21-15-8-6-5-7-13(15)19(22)24/h5-11,18,21,23H,4H2,1-3H3/t11-,18+/m0/s1
InChIKeyWVODGKJMBVCNMA-BBATYDOGSA-N
XLogP4.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008204
(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008363
(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009221
(2R)-3-[(2R)-butan-2-yl]-2-(2,3-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007949
(2S)-3-[(2S)-butan-2-yl]-2-(2,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008097
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003
2-[4-[(2R)-3-[(2S)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetic acid
CID 9008372
(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008021
(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008320

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one (CID 9008449) is (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one is CC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1cc(Br)cc(OC)c1O.
What is the InChIKey of (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WVODGKJMBVCNMA-BBATYDOGSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-4-11(2)22-18(14-9-12(20)10-16(25-3)17(14)23)21-15-8-6-5-7-13(15)19(22)24/h5-11,18,21,23H,4H2,1-3H3/t11-,18+/m0/s1.
What are the key properties of (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 405.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).