4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C12H6ClF2N3S — CID 507181

IUPAC4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H6ClF2N3S/c1-19-12-17-10(8(5-16)11(13)18-12)7-3-2-6(14)4-9(7)15/h2-4H,1H3
InChIKeyYFUCXNCPQDXDPG-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.67
Rot. Bonds2

About 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 507181) has the molecular formula C12H6ClF2N3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID507181
Molecular FormulaC12H6ClF2N3S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C12H6ClF2N3S/c1-19-12-17-10(8(5-16)11(13)18-12)7-3-2-6(14)4-9(7)15/h2-4H,1H3
InChIKeyYFUCXNCPQDXDPG-UHFFFAOYSA-N
XLogP3.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 507181) is 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YFUCXNCPQDXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2N3S/c1-19-12-17-10(8(5-16)11(13)18-12)7-3-2-6(14)4-9(7)15/h2-4H,1H3.
What are the key properties of 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 297.72 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,4-difluorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).