4-(quinazolin-4-ylamino)benzoic acid;hydrochloride

C15H12ClN3O2 — CID 2788197

IUPAC4-(quinazolin-4-ylamino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C15H11N3O2.ClH/c19-15(20)10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14;/h1-9H,(H,19,20)(H,16,17,18);1H
InChIKeyFPDGIXIELNRCQY-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.49
Rot. Bonds3

About 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride

4-(quinazolin-4-ylamino)benzoic acid;hydrochloride (PubChem CID 2788197) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(quinazolin-4-ylamino)benzoic acid;hydrochloride
PubChem CID2788197
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-(quinazolin-4-ylamino)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C15H11N3O2.ClH/c19-15(20)10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14;/h1-9H,(H,19,20)(H,16,17,18);1H
InChIKeyFPDGIXIELNRCQY-UHFFFAOYSA-N
XLogP3.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride?
The IUPAC name of 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride (CID 2788197) is 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride?
The canonical SMILES for 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Nc2ncnc3ccccc23)cc1.
What is the InChIKey of 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride?
The InChIKey is FPDGIXIELNRCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.ClH/c19-15(20)10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14;/h1-9H,(H,19,20)(H,16,17,18);1H.
What are the key properties of 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride?
4-(quinazolin-4-ylamino)benzoic acid;hydrochloride has a molecular weight of 301.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinazolin-4-ylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 2788197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).