3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid

C16H14ClN3O6S — CID 22693033

IUPAC3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid
SMILESCOc1cc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3O)c2cc1OC
InChIInChI=1S/C16H14ClN3O6S/c1-25-13-6-9-10(7-14(13)26-2)19-16(17)20-15(9)18-11-5-8(27(22,23)24)3-4-12(11)21/h3-7,21H,1-2H3,(H,18,19,20)(H,22,23,24)
InChIKeyGDSFVMPAPBLNCD-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.00
Rot. Bonds5

About 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid

3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid (PubChem CID 22693033) has the molecular formula C16H14ClN3O6S and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid
PubChem CID22693033
Molecular FormulaC16H14ClN3O6S
Molecular Weight411.82 g/mol
Exact Mass411.03
IUPAC Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid
SMILESCOc1cc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3O)c2cc1OC
InChIInChI=1S/C16H14ClN3O6S/c1-25-13-6-9-10(7-14(13)26-2)19-16(17)20-15(9)18-11-5-8(27(22,23)24)3-4-12(11)21/h3-7,21H,1-2H3,(H,18,19,20)(H,22,23,24)
InChIKeyGDSFVMPAPBLNCD-UHFFFAOYSA-N
XLogP3.00
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenol
CID 22692956
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
CID 22692970
2-chloro-6,7-dimethoxy-N-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 85473005
N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693181
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
2-chloro-6,7-dimethoxy-N-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine
CID 85473009
2-chloro-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 45262047
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 22693234
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
2-chloro-6,7-dimethoxy-N-pyridin-2-ylquinazolin-4-amine
CID 22692875

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid (CID 22693033) is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid is COc1cc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3O)c2cc1OC.
What is the InChIKey of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid?
The InChIKey is GDSFVMPAPBLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6S/c1-25-13-6-9-10(7-14(13)26-2)19-16(17)20-15(9)18-11-5-8(27(22,23)24)3-4-12(11)21/h3-7,21H,1-2H3,(H,18,19,20)(H,22,23,24).
What are the key properties of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid?
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid has a molecular weight of 411.82 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 22693033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).