2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile

C7H7N3O2S2 — CID 133059496

IUPAC2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(S(C)(=O)=O)n1
InChIInChI=1S/C7H7N3O2S2/c1-13-7-9-4-5(3-8)6(10-7)14(2,11)12/h4H,1-2H3
InChIKeyKPDDDSGZQQZTPK-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.47
Rot. Bonds2

About 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile

2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile (PubChem CID 133059496) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
PubChem CID133059496
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Name2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(S(C)(=O)=O)n1
InChIInChI=1S/C7H7N3O2S2/c1-13-7-9-4-5(3-8)6(10-7)14(2,11)12/h4H,1-2H3
InChIKeyKPDDDSGZQQZTPK-UHFFFAOYSA-N
XLogP0.47
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carboxamide
CID 133057498
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142697569
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
CID 131637159
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407
2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82382597
4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
CID 130540979
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
4-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 119037502
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 177309620
4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 172899402

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile (CID 133059496) is 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(S(C)(=O)=O)n1.
What is the InChIKey of 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile?
The InChIKey is KPDDDSGZQQZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c1-13-7-9-4-5(3-8)6(10-7)14(2,11)12/h4H,1-2H3.
What are the key properties of 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile?
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile has a molecular weight of 229.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile is sourced from PubChem (CID 133059496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).