5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

C9H5ClFN5OS — CID 58712240

IUPAC5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2nc(Cl)cc(CF)n2)s[nH]c1=O
InChIInChI=1S/C9H5ClFN5OS/c10-6-1-4(2-11)13-9(14-6)15-8-5(3-12)7(17)16-18-8/h1H,2H2,(H,16,17)(H,13,14,15)
InChIKeyFDIHOYKTWGWVNT-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.96
Rot. Bonds3

About 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712240) has the molecular formula C9H5ClFN5OS and a molecular weight of 285.69 g/mol. Its IUPAC name is 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712240
Molecular FormulaC9H5ClFN5OS
Molecular Weight285.69 g/mol
Exact Mass284.99
IUPAC Name5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2nc(Cl)cc(CF)n2)s[nH]c1=O
InChIInChI=1S/C9H5ClFN5OS/c10-6-1-4(2-11)13-9(14-6)15-8-5(3-12)7(17)16-18-8/h1H,2H2,(H,16,17)(H,13,14,15)
InChIKeyFDIHOYKTWGWVNT-UHFFFAOYSA-N
XLogP1.96
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712240) is 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2nc(Cl)cc(CF)n2)s[nH]c1=O.
What is the InChIKey of 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is FDIHOYKTWGWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN5OS/c10-6-1-4(2-11)13-9(14-6)15-8-5(3-12)7(17)16-18-8/h1H,2H2,(H,16,17)(H,13,14,15).
What are the key properties of 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 285.69 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(fluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).