5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

C9H6FN5OS — CID 58712331

IUPAC5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F
InChIInChI=1S/C9H6FN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyXWSAXJFPCKPREF-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.29
Rot. Bonds2

About 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712331) has the molecular formula C9H6FN5OS and a molecular weight of 251.25 g/mol. Its IUPAC name is 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712331
Molecular FormulaC9H6FN5OS
Molecular Weight251.25 g/mol
Exact Mass251.03
IUPAC Name5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F
InChIInChI=1S/C9H6FN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyXWSAXJFPCKPREF-UHFFFAOYSA-N
XLogP1.29
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712331) is 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F.
What is the InChIKey of 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is XWSAXJFPCKPREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5OS/c1-4-3-12-9(13-6(4)10)14-8-5(2-11)7(16)15-17-8/h3H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-5-methylpyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).