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

C14H13N3S — CID 62305307

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

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile (PubChem CID 62305307) 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-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
PubChem CID62305307
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Sc2nc(C)cc(C)n2)c1
InChIInChI=1S/C14H13N3S/c1-9-4-5-12(8-15)13(6-9)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3
InChIKeyILBMNSNLCHYEIE-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

4,6-Dimethyl-2-(phenylthio)pyrimidine
CID 723503
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
acs.jmedchem.1c00409_ST.263
CID 145963515
2-[(1,1-Dioxido-1-benzothien-3-yl)thio]-4,6-dimethylpyrimidine
CID 705143
Cambridge id 5851695
CID 776886
N-methyl-4-(trifluoromethyl)-6-{[3-(trifluoromethyl)phenyl]sulfanyl}-2-pyrimidinamine
CID 1483268
4,6-Dimethyl-2-[(3-phenyl-2-propen-1-yl)thio]pyrimidine hydrochloride
CID 5737727
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 3825787
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzonitrile
CID 6457698
5-Cyano-2-methyl-4-methylthio-6-phenylpyrimidine
CID 617854
4,6-Dimethyl-2-{[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanyl}pyrimidine
CID 2276878
4-Methyl-6-phenyl-2-pyrimidinyl thiocyanate
CID 4135534

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile (CID 62305307) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile is Cc1ccc(C#N)c(Sc2nc(C)cc(C)n2)c1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile?
The InChIKey is ILBMNSNLCHYEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-4-5-12(8-15)13(6-9)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-4-methylbenzonitrile?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-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-4-methylbenzonitrile is sourced from PubChem (CID 62305307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).