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

C14H13N3S — CID 81282620

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(C)nc(Sc2ccc(C#N)c(C)c2)n1
InChIInChI=1S/C14H13N3S/c1-9-6-13(5-4-12(9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3
InChIKeySIPBNNBGCDFMIU-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.42
Rot. Bonds2

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

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile (PubChem CID 81282620) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
PubChem CID81282620
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(C)nc(Sc2ccc(C#N)c(C)c2)n1
InChIInChI=1S/C14H13N3S/c1-9-6-13(5-4-12(9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3
InChIKeySIPBNNBGCDFMIU-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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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile (CID 81282620) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile is Cc1cc(C)nc(Sc2ccc(C#N)c(C)c2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile?
The InChIKey is SIPBNNBGCDFMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-6-13(5-4-12(9)8-15)18-14-16-10(2)7-11(3)17-14/h4-7H,1-3H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-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 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 81282620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).