4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid

C22H22N6O5 — CID 167060600

IUPAC4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
SMILESCCC(=O)C(CCC(=O)O)NC(=O)c1ccc(/N=N/c2ccc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C22H22N6O5/c1-2-18(29)17(9-10-19(30)31)24-20(32)12-3-5-13(6-4-12)27-28-14-7-8-16-15(11-14)21(33)26-22(23)25-16/h3-8,11,17H,2,9-10H2,1H3,(H,24,32)(H,30,31)(H3,23,25,26,33)/b28-27+
InChIKeyFZOKFBZKVIJDHG-BYYHNAKLSA-N
MW450.46 g/mol
LogP2.86
Rot. Bonds9

About 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid

4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid (PubChem CID 167060600) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
PubChem CID167060600
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
SMILESCCC(=O)C(CCC(=O)O)NC(=O)c1ccc(/N=N/c2ccc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C22H22N6O5/c1-2-18(29)17(9-10-19(30)31)24-20(32)12-3-5-13(6-4-12)27-28-14-7-8-16-15(11-14)21(33)26-22(23)25-16/h3-8,11,17H,2,9-10H2,1H3,(H,24,32)(H,30,31)(H3,23,25,26,33)/b28-27+
InChIKeyFZOKFBZKVIJDHG-BYYHNAKLSA-N
XLogP2.86
TPSA179.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 167167815
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 135625243
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid?
The IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid (CID 167060600) is 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid?
The canonical SMILES for 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid is CCC(=O)C(CCC(=O)O)NC(=O)c1ccc(/N=N/c2ccc3nc(N)[nH]c(=O)c3c2)cc1.
What is the InChIKey of 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid?
The InChIKey is FZOKFBZKVIJDHG-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-2-18(29)17(9-10-19(30)31)24-20(32)12-3-5-13(6-4-12)27-28-14-7-8-16-15(11-14)21(33)26-22(23)25-16/h3-8,11,17H,2,9-10H2,1H3,(H,24,32)(H,30,31)(H3,23,25,26,33)/b28-27+.
What are the key properties of 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid?
4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid has a molecular weight of 450.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid is sourced from PubChem (CID 167060600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).