6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid

C10H10N2O5S — CID 22642181

IUPAC6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
SMILESCc1cc2[nH]c(=O)[nH]c(=O)c2c(S(=O)(=O)O)c1C
InChIInChI=1S/C10H10N2O5S/c1-4-3-6-7(9(13)12-10(14)11-6)8(5(4)2)18(15,16)17/h3H,1-2H3,(H,15,16,17)(H2,11,12,13,14)
InChIKeyPHSPXFGCTKNZDQ-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.08
Rot. Bonds1

About 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid

6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid (PubChem CID 22642181) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid.

Molecular Properties

Compound Name6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
PubChem CID22642181
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid
SMILESCc1cc2[nH]c(=O)[nH]c(=O)c2c(S(=O)(=O)O)c1C
InChIInChI=1S/C10H10N2O5S/c1-4-3-6-7(9(13)12-10(14)11-6)8(5(4)2)18(15,16)17/h3H,1-2H3,(H,15,16,17)(H2,11,12,13,14)
InChIKeyPHSPXFGCTKNZDQ-UHFFFAOYSA-N
XLogP0.08
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.08
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

5-iodo-6,7-dimethyl-1H-quinazoline-2,4-dione;methylidenevanadium
CID 158117110
2,4-dioxo-6-propan-2-yl-1H-quinazoline-5-sulfonic acid
CID 22642211
5-ethyl-2,4-dioxo-1H-quinazoline-7-sulfonic acid
CID 22642266
2,4-dioxo-6-phenyl-1H-quinazoline-5-sulfonic acid
CID 22642195
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
5-hydroxy-6-methyl-1,3-dihydrobenzimidazol-2-one
CID 11819366
7-ethyl-2,4-dioxo-1H-quinazoline-6-sulfonic acid
CID 22642157
2,4-dioxo-1H-quinazoline-5-sulfonyl chloride
CID 121398704
2-iodyl-3,5,6-trimethylbenzenesulfonic acid
CID 23357406
2,4-dioxo-7-propan-2-yl-1H-quinazoline-6-sulfonic acid
CID 22642068
2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 131861922
5,7-difluoro-1H-quinazoline-2,4-dione
CID 19604393

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The IUPAC name of 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid (CID 22642181) is 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid.
What is the SMILES notation for 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The canonical SMILES for 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid is Cc1cc2[nH]c(=O)[nH]c(=O)c2c(S(=O)(=O)O)c1C.
What is the InChIKey of 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
The InChIKey is PHSPXFGCTKNZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-4-3-6-7(9(13)12-10(14)11-6)8(5(4)2)18(15,16)17/h3H,1-2H3,(H,15,16,17)(H2,11,12,13,14).
What are the key properties of 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid?
6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid has a molecular weight of 270.27 g/mol, XLogP of 0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2,4-dioxo-1H-quinazoline-5-sulfonic acid is sourced from PubChem (CID 22642181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).