4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid

C18H16N6O3 — CID 135566934

IUPAC4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid
SMILESNc1nc2cc3nc(NCCc4ccc(C(=O)O)cc4)[nH]c3cc2c(=O)[nH]1
InChIInChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)
InChIKeyTZNQMGFEWYPGDR-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.73
Rot. Bonds5

About 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid

4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid (PubChem CID 135566934) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid
PubChem CID135566934
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid
SMILESNc1nc2cc3nc(NCCc4ccc(C(=O)O)cc4)[nH]c3cc2c(=O)[nH]1
InChIInChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)
InChIKeyTZNQMGFEWYPGDR-UHFFFAOYSA-N
XLogP1.73
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid (CID 135566934) is 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid is Nc1nc2cc3nc(NCCc4ccc(C(=O)O)cc4)[nH]c3cc2c(=O)[nH]1.
What is the InChIKey of 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid?
The InChIKey is TZNQMGFEWYPGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25).
What are the key properties of 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid?
4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid has a molecular weight of 364.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 135566934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).