4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

C12H7Cl2N3S — CID 14579968

IUPAC4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H7Cl2N3S/c1-18-12-16-10(9(6-15)11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyGRCQWUWXAUGQAB-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.04
Rot. Bonds2

About 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 14579968) has the molecular formula C12H7Cl2N3S and a molecular weight of 296.18 g/mol. Its IUPAC name is 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID14579968
Molecular FormulaC12H7Cl2N3S
Molecular Weight296.18 g/mol
Exact Mass294.97
IUPAC Name4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H7Cl2N3S/c1-18-12-16-10(9(6-15)11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3
InChIKeyGRCQWUWXAUGQAB-UHFFFAOYSA-N
XLogP4.04
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 14579968) is 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GRCQWUWXAUGQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3S/c1-18-12-16-10(9(6-15)11(14)17-12)7-2-4-8(13)5-3-7/h2-5H,1H3.
What are the key properties of 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 296.18 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 14579968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).