4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

C12H8ClFN4S — CID 3310838

IUPAC4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(Nc2cccc(F)c2)n1
InChIInChI=1S/C12H8ClFN4S/c1-19-12-17-10(13)9(6-15)11(18-12)16-8-4-2-3-7(14)5-8/h2-5H,1H3,(H,16,17,18)
InChIKeyOJOWFGCKLVFHJI-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.61
Rot. Bonds3

About 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 3310838) has the molecular formula C12H8ClFN4S and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID3310838
Molecular FormulaC12H8ClFN4S
Molecular Weight294.74 g/mol
Exact Mass294.01
IUPAC Name4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(Nc2cccc(F)c2)n1
InChIInChI=1S/C12H8ClFN4S/c1-19-12-17-10(13)9(6-15)11(18-12)16-8-4-2-3-7(14)5-8/h2-5H,1H3,(H,16,17,18)
InChIKeyOJOWFGCKLVFHJI-UHFFFAOYSA-N
XLogP3.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 3310838) is 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(Nc2cccc(F)c2)n1.
What is the InChIKey of 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OJOWFGCKLVFHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4S/c1-19-12-17-10(13)9(6-15)11(18-12)16-8-4-2-3-7(14)5-8/h2-5H,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 294.74 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3310838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).