2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid

C8H9ClN4O6S2 — CID 13413784

IUPAC2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid
SMILESNc1nc(N)c2cc(S(=O)(=O)Cl)ccc2n1.O=S(=O)(O)O
InChIInChI=1S/C8H7ClN4O2S.H2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(10)13-8(11)12-6;1-5(2,3)4/h1-3H,(H4,10,11,12,13);(H2,1,2,3,4)
InChIKeyYEIZCIHTAAWELE-UHFFFAOYSA-N
MW356.77 g/mol
LogP0.07
Rot. Bonds1

About 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid

2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid (PubChem CID 13413784) has the molecular formula C8H9ClN4O6S2 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid.

Molecular Properties

Compound Name2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid
PubChem CID13413784
Molecular FormulaC8H9ClN4O6S2
Molecular Weight356.77 g/mol
Exact Mass355.97
IUPAC Name2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid
SMILESNc1nc(N)c2cc(S(=O)(=O)Cl)ccc2n1.O=S(=O)(O)O
InChIInChI=1S/C8H7ClN4O2S.H2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(10)13-8(11)12-6;1-5(2,3)4/h1-3H,(H4,10,11,12,13);(H2,1,2,3,4)
InChIKeyYEIZCIHTAAWELE-UHFFFAOYSA-N
XLogP0.07
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid 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 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid?
The IUPAC name of 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid (CID 13413784) is 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid.
What is the SMILES notation for 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid?
The canonical SMILES for 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid is Nc1nc(N)c2cc(S(=O)(=O)Cl)ccc2n1.O=S(=O)(O)O.
What is the InChIKey of 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid?
The InChIKey is YEIZCIHTAAWELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S.H2O4S/c9-16(14,15)4-1-2-6-5(3-4)7(10)13-8(11)12-6;1-5(2,3)4/h1-3H,(H4,10,11,12,13);(H2,1,2,3,4).
What are the key properties of 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid?
2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid has a molecular weight of 356.77 g/mol, XLogP of 0.07, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminoquinazoline-6-sulfonyl chloride;sulfuric acid is sourced from PubChem (CID 13413784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).