2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile

C14H13N3S — CID 114017353

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc(C)cc(C)n2)c(C#N)c1
InChIInChI=1S/C14H13N3S/c1-9-4-5-13(12(6-9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3
InChIKeyHBYNXVZZYOUUQB-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.42
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile (PubChem CID 114017353) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
PubChem CID114017353
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc(C)cc(C)n2)c(C#N)c1
InChIInChI=1S/C14H13N3S/c1-9-4-5-13(12(6-9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3
InChIKeyHBYNXVZZYOUUQB-UHFFFAOYSA-N
XLogP3.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62302645
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107930929
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
CID 107931026
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile (CID 114017353) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile is Cc1ccc(Sc2nc(C)cc(C)n2)c(C#N)c1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile?
The InChIKey is HBYNXVZZYOUUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-4-5-13(12(6-9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile is sourced from PubChem (CID 114017353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).