3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol

C16H15N3O4 — CID 22172657

IUPAC3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol
SMILESCOc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
InChIInChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19)
InChIKeyPQEYVSYUVWZHGP-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.80
Rot. Bonds4

About 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol

3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol (PubChem CID 22172657) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol
PubChem CID22172657
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol
SMILESCOc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
InChIInChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19)
InChIKeyPQEYVSYUVWZHGP-UHFFFAOYSA-N
XLogP2.80
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol?
The IUPAC name of 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol (CID 22172657) is 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol.
What is the SMILES notation for 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol?
The canonical SMILES for 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol is COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC.
What is the InChIKey of 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol?
The InChIKey is PQEYVSYUVWZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19).
What are the key properties of 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol?
3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol has a molecular weight of 313.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzene-1,2-diol is sourced from PubChem (CID 22172657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).