(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

C18H19BrN2O3 — CID 9009221

IUPAC(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C18H19BrN2O3/c1-3-8-21-17(13-9-11(19)10-15(24-2)16(13)22)20-14-7-5-4-6-12(14)18(21)23/h4-7,9-10,17,20,22H,3,8H2,1-2H3/t17-/m0/s1
InChIKeySUZFNARMHRASQW-KRWDZBQOSA-N
MW391.27 g/mol
LogP4.14
Rot. Bonds4

About (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one

(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 9009221) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID9009221
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)cc(OC)c1O
InChIInChI=1S/C18H19BrN2O3/c1-3-8-21-17(13-9-11(19)10-15(24-2)16(13)22)20-14-7-5-4-6-12(14)18(21)23/h4-7,9-10,17,20,22H,3,8H2,1-2H3/t17-/m0/s1
InChIKeySUZFNARMHRASQW-KRWDZBQOSA-N
XLogP4.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.14
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-(2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009021
(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008449
(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 743586
(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009018
(2S)-2-(2,3-dimethoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009187
(2R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 32608981
(2S)-2-(4-methoxy-3-propoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009105
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613480
(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314
(2R)-2-(3-methoxy-2-propan-2-yloxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009148
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one (CID 9009221) is (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)cc(OC)c1O.
What is the InChIKey of (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is SUZFNARMHRASQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-3-8-21-17(13-9-11(19)10-15(24-2)16(13)22)20-14-7-5-4-6-12(14)18(21)23/h4-7,9-10,17,20,22H,3,8H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 391.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9009221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).