1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid

C10H10N2O5S — CID 22642050

IUPAC1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
SMILESCn1c(=O)c2cc(S(=O)(=O)O)ccc2n(C)c1=O
InChIInChI=1S/C10H10N2O5S/c1-11-8-4-3-6(18(15,16)17)5-7(8)9(13)12(2)10(11)14/h3-5H,1-2H3,(H,15,16,17)
InChIKeySPVWPTSVIHAKBL-UHFFFAOYSA-N
MW270.27 g/mol
LogP-0.52
Rot. Bonds1

About 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid

1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid (PubChem CID 22642050) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
PubChem CID22642050
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
SMILESCn1c(=O)c2cc(S(=O)(=O)O)ccc2n(C)c1=O
InChIInChI=1S/C10H10N2O5S/c1-11-8-4-3-6(18(15,16)17)5-7(8)9(13)12(2)10(11)14/h3-5H,1-2H3,(H,15,16,17)
InChIKeySPVWPTSVIHAKBL-UHFFFAOYSA-N
XLogP-0.52
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid?
The IUPAC name of 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid (CID 22642050) is 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid?
The canonical SMILES for 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid is Cn1c(=O)c2cc(S(=O)(=O)O)ccc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid?
The InChIKey is SPVWPTSVIHAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-11-8-4-3-6(18(15,16)17)5-7(8)9(13)12(2)10(11)14/h3-5H,1-2H3,(H,15,16,17).
What are the key properties of 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid?
1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid has a molecular weight of 270.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid is sourced from PubChem (CID 22642050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).