5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile

C9H8N6OS — CID 136937270

IUPAC5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCc1nc(NCc2nnc(C#N)s2)cc(=O)[nH]1
InChIInChI=1S/C9H8N6OS/c1-5-12-6(2-7(16)13-5)11-4-9-15-14-8(3-10)17-9/h2H,4H2,1H3,(H2,11,12,13,16)
InChIKeyHWPQXTUVTLMZCM-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.41
Rot. Bonds3

About 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile

5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 136937270) has the molecular formula C9H8N6OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID136937270
Molecular FormulaC9H8N6OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile
SMILESCc1nc(NCc2nnc(C#N)s2)cc(=O)[nH]1
InChIInChI=1S/C9H8N6OS/c1-5-12-6(2-7(16)13-5)11-4-9-15-14-8(3-10)17-9/h2H,4H2,1H3,(H2,11,12,13,16)
InChIKeyHWPQXTUVTLMZCM-UHFFFAOYSA-N
XLogP0.41
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile (CID 136937270) is 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile is Cc1nc(NCc2nnc(C#N)s2)cc(=O)[nH]1.
What is the InChIKey of 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is HWPQXTUVTLMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6OS/c1-5-12-6(2-7(16)13-5)11-4-9-15-14-8(3-10)17-9/h2H,4H2,1H3,(H2,11,12,13,16).
What are the key properties of 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile?
5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 248.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 136937270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).