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

C10H4FN5OS — CID 58712299

IUPAC5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC#Cc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F
InChIInChI=1S/C10H4FN5OS/c1-2-5-4-13-10(14-7(5)11)15-9-6(3-12)8(17)16-18-9/h1,4H,(H,16,17)(H,13,14,15)
InChIKeyPAKDUBNAHCEZHW-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.96
Rot. Bonds2

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

5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712299) has the molecular formula C10H4FN5OS and a molecular weight of 261.24 g/mol. Its IUPAC name is 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712299
Molecular FormulaC10H4FN5OS
Molecular Weight261.24 g/mol
Exact Mass261.01
IUPAC Name5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC#Cc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F
InChIInChI=1S/C10H4FN5OS/c1-2-5-4-13-10(14-7(5)11)15-9-6(3-12)8(17)16-18-9/h1,4H,(H,16,17)(H,13,14,15)
InChIKeyPAKDUBNAHCEZHW-UHFFFAOYSA-N
XLogP0.96
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712299) is 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is C#Cc1cnc(Nc2s[nH]c(=O)c2C#N)nc1F.
What is the InChIKey of 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is PAKDUBNAHCEZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4FN5OS/c1-2-5-4-13-10(14-7(5)11)15-9-6(3-12)8(17)16-18-9/h1,4H,(H,16,17)(H,13,14,15).
What are the key properties of 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 261.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethynyl-4-fluoropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).