4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile

C14H13N3S — CID 31905536

IUPAC4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C14H13N3S/c1-10-7-14(17-11(2)16-10)18-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3
InChIKeyRJNVLJLHAKJZOG-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.26
Rot. Bonds3

About 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile

4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 31905536) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
PubChem CID31905536
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(SCc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C14H13N3S/c1-10-7-14(17-11(2)16-10)18-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3
InChIKeyRJNVLJLHAKJZOG-UHFFFAOYSA-N
XLogP3.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 45288800
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-phenylbenzamide
CID 31903464
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 71303032
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
CID 113221003
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile
CID 102924913
4-[[4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
CID 175740588
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile (CID 31905536) is 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile is Cc1cc(SCc2ccc(C#N)cc2)nc(C)n1.
What is the InChIKey of 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is RJNVLJLHAKJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-7-14(17-11(2)16-10)18-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile?
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 31905536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).