7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione

C12H13BrN2O3 — CID 154768685

IUPAC7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(Br)ccc2c(=O)n1CCCCO
InChIInChI=1S/C12H13BrN2O3/c13-8-3-4-9-10(7-8)14-12(18)15(11(9)17)5-1-2-6-16/h3-4,7,16H,1-2,5-6H2,(H,14,18)
InChIKeyKRVAHQBTOMYSSH-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.22
Rot. Bonds4

About 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione

7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione (PubChem CID 154768685) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione
PubChem CID154768685
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(Br)ccc2c(=O)n1CCCCO
InChIInChI=1S/C12H13BrN2O3/c13-8-3-4-9-10(7-8)14-12(18)15(11(9)17)5-1-2-6-16/h3-4,7,16H,1-2,5-6H2,(H,14,18)
InChIKeyKRVAHQBTOMYSSH-UHFFFAOYSA-N
XLogP1.22
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione (CID 154768685) is 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(Br)ccc2c(=O)n1CCCCO.
What is the InChIKey of 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione?
The InChIKey is KRVAHQBTOMYSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-3-4-9-10(7-8)14-12(18)15(11(9)17)5-1-2-6-16/h3-4,7,16H,1-2,5-6H2,(H,14,18).
What are the key properties of 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione?
7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione has a molecular weight of 313.15 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(4-hydroxybutyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 154768685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).