2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile

C13H11N3S2 — CID 2801144

IUPAC2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C13H11N3S2/c1-9-15-12(17-2)11(8-14)13(16-9)18-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyDRPCEOOCBGZBJQ-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.53
Rot. Bonds3

About 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile

2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2801144) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID2801144
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C13H11N3S2/c1-9-15-12(17-2)11(8-14)13(16-9)18-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyDRPCEOOCBGZBJQ-UHFFFAOYSA-N
XLogP3.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
4-Amino-2-(4-methylphenyl)-6-(methylthio)pyrimidine-5-carbonitrile
CID 2726872
2-Methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
CID 2801148
2-Amino-4-[(4-fluorobenzyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689168
5-Cyano-2-methyl-4-methylthio-6-phenylpyrimidine
CID 617854
4-Chloro-6-(methylthio)-2-phenylpyrimidine-5-carbonitrile
CID 735804
4-Pyrimidinamine, 2-(butylthio)-6-(phenylthio)-
CID 478117
2-Benzylsulfanyl-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
CID 44375288
6-Benzylsulfanyl-5-fluoro-2-methyl-pyrimidin-4-ylamine
CID 563607
4-Methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
CID 2801146
4-Amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746219
4-Amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 2801144) is 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile is CSc1nc(C)nc(Sc2ccccc2)c1C#N.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is DRPCEOOCBGZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-9-15-12(17-2)11(8-14)13(16-9)18-10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 273.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).