6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one

C13H15BrN2O3 — CID 171892829

IUPAC6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C(O)C(O)CCBr)cc2c1=O
InChIInChI=1S/C13H15BrN2O3/c1-16-7-15-10-3-2-8(6-9(10)13(16)19)12(18)11(17)4-5-14/h2-3,6-7,11-12,17-18H,4-5H2,1H3
InChIKeyASKPSQIIAKFRBE-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.11
Rot. Bonds4

About 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one

6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one (PubChem CID 171892829) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
PubChem CID171892829
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C(O)C(O)CCBr)cc2c1=O
InChIInChI=1S/C13H15BrN2O3/c1-16-7-15-10-3-2-8(6-9(10)13(16)19)12(18)11(17)4-5-14/h2-3,6-7,11-12,17-18H,4-5H2,1H3
InChIKeyASKPSQIIAKFRBE-UHFFFAOYSA-N
XLogP1.11
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
CID 170466882
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740
6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one
CID 169485621
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
6-(4-aminophenoxy)-3-methylquinazolin-4-one
CID 25112229
3-methylpyrido[4,3-d]pyrimidin-4-one
CID 59514464
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
6-bromo-7-hydroxy-3-methylquinazolin-4-one
CID 154676732
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
7-bromo-6-hydroxy-3-methylquinazolin-4-one
CID 154676891

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one?
The IUPAC name of 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one (CID 171892829) is 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one?
The canonical SMILES for 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one is Cn1cnc2ccc(C(O)C(O)CCBr)cc2c1=O.
What is the InChIKey of 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one?
The InChIKey is ASKPSQIIAKFRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-16-7-15-10-3-2-8(6-9(10)13(16)19)12(18)11(17)4-5-14/h2-3,6-7,11-12,17-18H,4-5H2,1H3.
What are the key properties of 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one?
6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one has a molecular weight of 327.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1,2-dihydroxybutyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 171892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).