5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile

C8H12N4O — CID 102795776

IUPAC5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile
SMILESCCCCNc1noc(N)c1C#N
InChIInChI=1S/C8H12N4O/c1-2-3-4-11-8-6(5-9)7(10)13-12-8/h2-4,10H2,1H3,(H,11,12)
InChIKeyZRLLAMNLIYOTQE-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.34
Rot. Bonds4

About 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile

5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile (PubChem CID 102795776) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile
PubChem CID102795776
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile
SMILESCCCCNc1noc(N)c1C#N
InChIInChI=1S/C8H12N4O/c1-2-3-4-11-8-6(5-9)7(10)13-12-8/h2-4,10H2,1H3,(H,11,12)
InChIKeyZRLLAMNLIYOTQE-UHFFFAOYSA-N
XLogP1.34
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-5-(butylamino)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 170452748
5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796672
2-amino-6-(butylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 13359707
3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile
CID 86278738
2-amino-6-(butylamino)benzonitrile
CID 12715720
3-(butylamino)-5,6-dimethylpyrazine-2-carbonitrile
CID 134914335
5-(butylamino)-6-chloropyrazine-2,3-dicarbonitrile
CID 10799773
2-(butylamino)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 102449546
4-(butylamino)-2-(2-cyanopropan-2-ylamino)-6-methoxypyrimidine-5-carbonitrile
CID 20510252
5-amino-1-propyl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796033
3-amino-5-(pentylamino)thiophene-2,4-dicarbonitrile
CID 103425366
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile (CID 102795776) is 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile is CCCCNc1noc(N)c1C#N.
What is the InChIKey of 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile?
The InChIKey is ZRLLAMNLIYOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-3-4-11-8-6(5-9)7(10)13-12-8/h2-4,10H2,1H3,(H,11,12).
What are the key properties of 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile?
5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 102795776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).