6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline

C13H16N3O5S- — CID 166071327

IUPAC6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline
SMILESCOc1cc2ncnc(OCCCNS(=O)[O-])c2cc1OC
InChIInChI=1S/C13H17N3O5S/c1-19-11-6-9-10(7-12(11)20-2)14-8-15-13(9)21-5-3-4-16-22(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)/p-1
InChIKeyCLXXGCHVFWJOEX-UHFFFAOYSA-M
MW326.35 g/mol
LogP0.80
Rot. Bonds8

About 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline

6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline (PubChem CID 166071327) has the molecular formula C13H16N3O5S- and a molecular weight of 326.35 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline
PubChem CID166071327
Molecular FormulaC13H16N3O5S-
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline
SMILESCOc1cc2ncnc(OCCCNS(=O)[O-])c2cc1OC
InChIInChI=1S/C13H17N3O5S/c1-19-11-6-9-10(7-12(11)20-2)14-8-15-13(9)21-5-3-4-16-22(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)/p-1
InChIKeyCLXXGCHVFWJOEX-UHFFFAOYSA-M
XLogP0.80
TPSA105.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline 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

7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
CID 155100120
3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinazolin-4-yl]oxy-N-methylaniline
CID 168943068
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152
6,7-dimethoxy-4-(thian-4-ylmethoxy)quinazoline
CID 157041055
6,7-dimethoxy-4-methylquinazoline
CID 4319422
[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl] sulfamate
CID 154966615
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
4-bromo-6-butoxy-7-methoxyquinazoline
CID 177191947
6-methoxy-7-N-(3-methoxypropyl)quinazoline-4,7-diamine
CID 22649202
6,7-dimethoxy-4-propylquinazoline
CID 4077807
2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
CID 174905509
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetyl chloride
CID 86238128

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline?
The IUPAC name of 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline (CID 166071327) is 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline is COc1cc2ncnc(OCCCNS(=O)[O-])c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline?
The InChIKey is CLXXGCHVFWJOEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O5S/c1-19-11-6-9-10(7-12(11)20-2)14-8-15-13(9)21-5-3-4-16-22(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline?
6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline has a molecular weight of 326.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[3-(sulfinatoamino)propoxy]quinazoline is sourced from PubChem (CID 166071327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).