4-[(2-chloroquinazolin-4-yl)amino]benzoic acid

C15H10ClN3O2 — CID 22692967

IUPAC4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C15H10ClN3O2/c16-15-18-12-4-2-1-3-11(12)13(19-15)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H,17,18,19)
InChIKeyROTQGOPACQWRKG-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.72
Rot. Bonds3

About 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid

4-[(2-chloroquinazolin-4-yl)amino]benzoic acid (PubChem CID 22692967) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
PubChem CID22692967
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C15H10ClN3O2/c16-15-18-12-4-2-1-3-11(12)13(19-15)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H,17,18,19)
InChIKeyROTQGOPACQWRKG-UHFFFAOYSA-N
XLogP3.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloroquinazolin-4-yl)amino]benzamide
CID 22692750
4-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692945
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid
CID 22693237
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
N-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]sulfonylacetamide
CID 22693251
2-chloro-N-(4-propylphenyl)quinazolin-4-amine
CID 63548383
2-chloro-N-(3,5-difluorophenyl)quinazolin-4-amine
CID 62477687
3-[(2-chloroquinazolin-4-yl)amino]phenol
CID 22692943
2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetonitrile
CID 62476495

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid (CID 22692967) is 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Cl)nc3ccccc23)cc1.
What is the InChIKey of 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid?
The InChIKey is ROTQGOPACQWRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-15-18-12-4-2-1-3-11(12)13(19-15)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid?
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid has a molecular weight of 299.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 22692967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).