2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid

C11H12N2O5S — CID 22642068

IUPAC2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid
SMILESCC(C)c1cc2[nH]c(=O)[nH]c(=O)c2cc1S(=O)(=O)O
InChIInChI=1S/C11H12N2O5S/c1-5(2)6-3-8-7(4-9(6)19(16,17)18)10(14)13-11(15)12-8/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15)
InChIKeyXAAQDIFDLRINQF-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.59
Rot. Bonds2

About 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid

2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid (PubChem CID 22642068) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid.

Molecular Properties

Compound Name2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid
PubChem CID22642068
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid
SMILESCC(C)c1cc2[nH]c(=O)[nH]c(=O)c2cc1S(=O)(=O)O
InChIInChI=1S/C11H12N2O5S/c1-5(2)6-3-8-7(4-9(6)19(16,17)18)10(14)13-11(15)12-8/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15)
InChIKeyXAAQDIFDLRINQF-UHFFFAOYSA-N
XLogP0.59
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2,4-dioxo-1H-quinazoline-6-sulfonic acid
CID 22642157
2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid
CID 22642211
N-(5-methylhexan-2-yl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 134034377
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789848
6-(2-methylpropanoyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 141153042
8-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642174
N-ethyl-2,4-dioxo-N-propan-2-yl-1H-quinazoline-6-sulfonamide
CID 100669619
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
CID 22642181
7-bromo-6-ethyl-1H-quinazoline-2,4-dione
CID 170676341
(3-propan-2-ylphenyl) 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 52565592

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid?
The IUPAC name of 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid (CID 22642068) is 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid.
What is the SMILES notation for 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid?
The canonical SMILES for 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid is CC(C)c1cc2[nH]c(=O)[nH]c(=O)c2cc1S(=O)(=O)O.
What is the InChIKey of 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid?
The InChIKey is XAAQDIFDLRINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-5(2)6-3-8-7(4-9(6)19(16,17)18)10(14)13-11(15)12-8/h3-5H,1-2H3,(H,16,17,18)(H2,12,13,14,15).
What are the key properties of 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid?
2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid has a molecular weight of 284.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid is sourced from PubChem (CID 22642068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).