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

C13H10ClN3S — CID 1475543

IUPAC4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3
InChIKeyASPBFSRVAPVCDU-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.70
Rot. Bonds2

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

4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 1475543) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID1475543
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3
InChIKeyASPBFSRVAPVCDU-UHFFFAOYSA-N
XLogP3.70
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.70
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-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 1475543) is 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is ASPBFSRVAPVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3.
What are the key properties of 4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 275.76 g/mol, XLogP of 3.70, 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-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1475543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).