3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile

C14H12FN3OS — CID 141143596

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
SMILESCSc1ccnc(C(C#N)C(O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12FN3OS/c1-20-12-6-7-17-14(18-12)11(8-16)13(19)9-2-4-10(15)5-3-9/h2-7,11,13,19H,1H3
InChIKeyWQHKSKNIZQNESL-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.68
Rot. Bonds4

About 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile

3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile (PubChem CID 141143596) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
PubChem CID141143596
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
SMILESCSc1ccnc(C(C#N)C(O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12FN3OS/c1-20-12-6-7-17-14(18-12)11(8-16)13(19)9-2-4-10(15)5-3-9/h2-7,11,13,19H,1H3
InChIKeyWQHKSKNIZQNESL-UHFFFAOYSA-N
XLogP2.68
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile (CID 141143596) is 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile is CSc1ccnc(C(C#N)C(O)c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The InChIKey is WQHKSKNIZQNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-20-12-6-7-17-14(18-12)11(8-16)13(19)9-2-4-10(15)5-3-9/h2-7,11,13,19H,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile has a molecular weight of 289.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile is sourced from PubChem (CID 141143596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).