2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile

C13H18N4S — CID 56791136

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile
SMILESCc1cc(N)nc(SC(C#N)C2CCCCC2)n1
InChIInChI=1S/C13H18N4S/c1-9-7-12(15)17-13(16-9)18-11(8-14)10-5-3-2-4-6-10/h7,10-11H,2-6H2,1H3,(H2,15,16,17)
InChIKeyKWMYJQQGQNUBKO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile (PubChem CID 56791136) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile
PubChem CID56791136
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile
SMILESCc1cc(N)nc(SC(C#N)C2CCCCC2)n1
InChIInChI=1S/C13H18N4S/c1-9-7-12(15)17-13(16-9)18-11(8-14)10-5-3-2-4-6-10/h7,10-11H,2-6H2,1H3,(H2,15,16,17)
InChIKeyKWMYJQQGQNUBKO-UHFFFAOYSA-N
XLogP2.93
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile (CID 56791136) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile is Cc1cc(N)nc(SC(C#N)C2CCCCC2)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile?
The InChIKey is KWMYJQQGQNUBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-7-12(15)17-13(16-9)18-11(8-14)10-5-3-2-4-6-10/h7,10-11H,2-6H2,1H3,(H2,15,16,17).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-2-cyclohexylacetonitrile is sourced from PubChem (CID 56791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).