5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

C15H11FN6OS — CID 850248

IUPAC5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2ccc(F)cc2)cc(-n2ncc(C#N)c2N)n1
InChIInChI=1S/C15H11FN6OS/c1-24-15-20-12(22-14(18)9(7-17)8-19-22)6-13(21-15)23-11-4-2-10(16)3-5-11/h2-6,8H,18H2,1H3
InChIKeyBWZTWUFSQZLTGI-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.77
Rot. Bonds4

About 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 850248) has the molecular formula C15H11FN6OS and a molecular weight of 342.36 g/mol. Its IUPAC name is 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
PubChem CID850248
Molecular FormulaC15H11FN6OS
Molecular Weight342.36 g/mol
Exact Mass342.07
IUPAC Name5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2ccc(F)cc2)cc(-n2ncc(C#N)c2N)n1
InChIInChI=1S/C15H11FN6OS/c1-24-15-20-12(22-14(18)9(7-17)8-19-22)6-13(21-15)23-11-4-2-10(16)3-5-11/h2-6,8H,18H2,1H3
InChIKeyBWZTWUFSQZLTGI-UHFFFAOYSA-N
XLogP2.77
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (CID 850248) is 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is CSc1nc(Oc2ccc(F)cc2)cc(-n2ncc(C#N)c2N)n1.
What is the InChIKey of 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The InChIKey is BWZTWUFSQZLTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN6OS/c1-24-15-20-12(22-14(18)9(7-17)8-19-22)6-13(21-15)23-11-4-2-10(16)3-5-11/h2-6,8H,18H2,1H3.
What are the key properties of 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 850248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).