4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid

C17H16N4O3 — CID 136609988

IUPAC4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O3/c1-21(12-5-3-11(4-6-12)16(23)24)9-10-2-7-14-13(8-10)15(22)20-17(18)19-14/h2-8H,9H2,1H3,(H,23,24)(H3,18,19,20,22)
InChIKeyFYDHFZOFFGASSE-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.84
Rot. Bonds4

About 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid (PubChem CID 136609988) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid
PubChem CID136609988
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O3/c1-21(12-5-3-11(4-6-12)16(23)24)9-10-2-7-14-13(8-10)15(22)20-17(18)19-14/h2-8H,9H2,1H3,(H,23,24)(H3,18,19,20,22)
InChIKeyFYDHFZOFFGASSE-UHFFFAOYSA-N
XLogP1.84
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid (CID 136609988) is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid is CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid?
The InChIKey is FYDHFZOFFGASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-21(12-5-3-11(4-6-12)16(23)24)9-10-2-7-14-13(8-10)15(22)20-17(18)19-14/h2-8H,9H2,1H3,(H,23,24)(H3,18,19,20,22).
What are the key properties of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid?
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 136609988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).