2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde

C9H9N5O2S — CID 168901930

IUPAC2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(Nc2ncc(C=O)s2)cc(ON)n1
InChIInChI=1S/C9H9N5O2S/c1-5-12-7(2-8(13-5)16-10)14-9-11-3-6(4-15)17-9/h2-4H,10H2,1H3,(H,11,12,13,14)
InChIKeyGKQCAOGIDYCRMH-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.05
Rot. Bonds4

About 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde

2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 168901930) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID168901930
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(Nc2ncc(C=O)s2)cc(ON)n1
InChIInChI=1S/C9H9N5O2S/c1-5-12-7(2-8(13-5)16-10)14-9-11-3-6(4-15)17-9/h2-4H,10H2,1H3,(H,11,12,13,14)
InChIKeyGKQCAOGIDYCRMH-UHFFFAOYSA-N
XLogP1.05
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde (CID 168901930) is 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde is Cc1nc(Nc2ncc(C=O)s2)cc(ON)n1.
What is the InChIKey of 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is GKQCAOGIDYCRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-5-12-7(2-8(13-5)16-10)14-9-11-3-6(4-15)17-9/h2-4H,10H2,1H3,(H,11,12,13,14).
What are the key properties of 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde?
2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 251.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminooxy-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 168901930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).