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

C17H14ClN3O4 — CID 10473650

IUPAC4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3C(=O)O)c2cc1OC
InChIInChI=1S/C17H14ClN3O4/c1-24-14-6-11-12(7-15(14)25-2)19-8-20-16(11)21-13-5-9(18)3-4-10(13)17(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXYTUTNAAAOEXAS-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.74
Rot. Bonds5

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

4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid (PubChem CID 10473650) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid
PubChem CID10473650
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid
SMILESCOc1cc2ncnc(Nc3cc(Cl)ccc3C(=O)O)c2cc1OC
InChIInChI=1S/C17H14ClN3O4/c1-24-14-6-11-12(7-15(14)25-2)19-8-20-16(11)21-13-5-9(18)3-4-10(13)17(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXYTUTNAAAOEXAS-UHFFFAOYSA-N
XLogP3.74
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid (CID 10473650) is 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid is COc1cc2ncnc(Nc3cc(Cl)ccc3C(=O)O)c2cc1OC.
What is the InChIKey of 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid?
The InChIKey is XYTUTNAAAOEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-24-14-6-11-12(7-15(14)25-2)19-8-20-16(11)21-13-5-9(18)3-4-10(13)17(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid?
4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid has a molecular weight of 359.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(6,7-dimethoxyquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 10473650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).