3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid

C12H14N2O5S — CID 22642117

IUPAC3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
SMILESCCCCn1c(=O)[nH]c2cccc(S(=O)(=O)O)c2c1=O
InChIInChI=1S/C12H14N2O5S/c1-2-3-7-14-11(15)10-8(13-12(14)16)5-4-6-9(10)20(17,18)19/h4-6H,2-3,7H2,1H3,(H,13,16)(H,17,18,19)
InChIKeyLLHJFYLNMVTYRE-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.74
Rot. Bonds4

About 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid

3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid (PubChem CID 22642117) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid.

Molecular Properties

Compound Name3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
PubChem CID22642117
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
SMILESCCCCn1c(=O)[nH]c2cccc(S(=O)(=O)O)c2c1=O
InChIInChI=1S/C12H14N2O5S/c1-2-3-7-14-11(15)10-8(13-12(14)16)5-4-6-9(10)20(17,18)19/h4-6H,2-3,7H2,1H3,(H,13,16)(H,17,18,19)
InChIKeyLLHJFYLNMVTYRE-UHFFFAOYSA-N
XLogP0.74
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-fluoro-3-propyl-1H-quinazoline-2,4-dione
CID 117261040
5-methyl-3-propyl-1H-quinazoline-2,4-dione
CID 117261036
3-butyl-5,6-dimethoxy-1H-quinazoline-2,4-dione
CID 54253740
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
5-nitro-3-propyl-1H-quinazoline-2,4-dione
CID 125491506
3-butyl-5-[hydroxy(phenyl)methyl]-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886532
3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione
CID 117261046
N-[2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)ethyl]acetamide
CID 145330971
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride
CID 142700143

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The IUPAC name of 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid (CID 22642117) is 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid.
What is the SMILES notation for 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The canonical SMILES for 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid is CCCCn1c(=O)[nH]c2cccc(S(=O)(=O)O)c2c1=O.
What is the InChIKey of 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The InChIKey is LLHJFYLNMVTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-3-7-14-11(15)10-8(13-12(14)16)5-4-6-9(10)20(17,18)19/h4-6H,2-3,7H2,1H3,(H,13,16)(H,17,18,19).
What are the key properties of 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid has a molecular weight of 298.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid is sourced from PubChem (CID 22642117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).