5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid

C16H11N3O4 — CID 21002389

IUPAC5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2ncnc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C16H11N3O4/c20-15(21)9-5-10(16(22)23)7-11(6-9)19-14-12-3-1-2-4-13(12)17-8-18-14/h1-8H,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyRZVKNYUATOCKTM-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.77
Rot. Bonds4

About 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid

5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid (PubChem CID 21002389) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
PubChem CID21002389
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Nc2ncnc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C16H11N3O4/c20-15(21)9-5-10(16(22)23)7-11(6-9)19-14-12-3-1-2-4-13(12)17-8-18-14/h1-8H,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyRZVKNYUATOCKTM-UHFFFAOYSA-N
XLogP2.77
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
2-[4-(quinazolin-4-ylamino)phenyl]acetic acid
CID 21002390
4-(quinazolin-4-ylamino)phenol;hydrochloride
CID 2790603
3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 139015878
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
N-(4-tert-butylphenyl)quinazolin-4-amine
CID 11323396
N-naphthalen-2-ylquinazolin-4-amine
CID 110434772
4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
CID 7137666
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745

Frequently Asked Questions

What is the IUPAC name of 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid (CID 21002389) is 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Nc2ncnc3ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is RZVKNYUATOCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-15(21)9-5-10(16(22)23)7-11(6-9)19-14-12-3-1-2-4-13(12)17-8-18-14/h1-8H,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid?
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21002389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).