4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile

C9H8N4S — CID 33227519

IUPAC4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC#N)n1
InChIInChI=1S/C9H8N4S/c1-6-8(5-11)9(14-4-3-10)13-7(2)12-6/h4H2,1-2H3
InChIKeyXTDCJYVJNDJOPI-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.58
Rot. Bonds2

About 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile

4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 33227519) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID33227519
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC#N)n1
InChIInChI=1S/C9H8N4S/c1-6-8(5-11)9(14-4-3-10)13-7(2)12-6/h4H2,1-2H3
InChIKeyXTDCJYVJNDJOPI-UHFFFAOYSA-N
XLogP1.58
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55531425
2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 33228179
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55530904
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 87023821
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
N-[3-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylpropyl]-2,2,2-trifluoroacetamide
CID 71968847
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 83814255
N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 36897315

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile (CID 33227519) is 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC#N)n1.
What is the InChIKey of 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is XTDCJYVJNDJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c1-6-8(5-11)9(14-4-3-10)13-7(2)12-6/h4H2,1-2H3.
What are the key properties of 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile?
4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 204.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 33227519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).