2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

C15H15N3S — CID 81282201

IUPAC2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2nc(C)c(C)c(C)n2)ccc1C#N
InChIInChI=1S/C15H15N3S/c1-9-7-14(6-5-13(9)8-16)19-15-17-11(3)10(2)12(4)18-15/h5-7H,1-4H3
InChIKeyXXWCGZNVYPCSNN-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.73
Rot. Bonds2

About 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile

2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 81282201) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID81282201
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2nc(C)c(C)c(C)n2)ccc1C#N
InChIInChI=1S/C15H15N3S/c1-9-7-14(6-5-13(9)8-16)19-15-17-11(3)10(2)12(4)18-15/h5-7H,1-4H3
InChIKeyXXWCGZNVYPCSNN-UHFFFAOYSA-N
XLogP3.73
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
[2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 65041393
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
CID 81281637
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
CID 81276009
4-ethylsulfanyl-2-methylbenzonitrile
CID 66878285
4-(2-chlorophenyl)sulfanyl-2-methylbenzonitrile
CID 59604553
3-bromo-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 102818528
4-(2,5-difluorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282783

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile (CID 81282201) is 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is Cc1cc(Sc2nc(C)c(C)c(C)n2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is XXWCGZNVYPCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-9-7-14(6-5-13(9)8-16)19-15-17-11(3)10(2)12(4)18-15/h5-7H,1-4H3.
What are the key properties of 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile?
2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 81282201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).