3-[(6-nitroquinazolin-4-yl)amino]butanoic acid

C12H12N4O4 — CID 64586849

IUPAC3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H12N4O4/c1-7(4-11(17)18)15-12-9-5-8(16(19)20)2-3-10(9)13-6-14-12/h2-3,5-7H,4H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyAVAIYPVULONGAN-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.81
Rot. Bonds5

About 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid

3-[(6-nitroquinazolin-4-yl)amino]butanoic acid (PubChem CID 64586849) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
PubChem CID64586849
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H12N4O4/c1-7(4-11(17)18)15-12-9-5-8(16(19)20)2-3-10(9)13-6-14-12/h2-3,5-7H,4H2,1H3,(H,17,18)(H,13,14,15)
InChIKeyAVAIYPVULONGAN-UHFFFAOYSA-N
XLogP1.81
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
CID 65191719
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
1-cyclopropyl-N-(6-nitroquinazolin-4-yl)ethane-1,2-diamine
CID 65188725
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
CID 64585488
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
N,N-dimethyl-4-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]benzamide
CID 71378888
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571

Frequently Asked Questions

What is the IUPAC name of 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid (CID 64586849) is 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid is CC(CC(=O)O)Nc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid?
The InChIKey is AVAIYPVULONGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7(4-11(17)18)15-12-9-5-8(16(19)20)2-3-10(9)13-6-14-12/h2-3,5-7H,4H2,1H3,(H,17,18)(H,13,14,15).
What are the key properties of 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid?
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-nitroquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 64586849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).