1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile

C13H18N4S — CID 79636794

IUPAC1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nccc(C)n2)C1
InChIInChI=1S/C13H18N4S/c1-10-5-7-16-12(17-10)18-11-4-3-6-13(8-11,9-14)15-2/h5,7,11,15H,3-4,6,8H2,1-2H3
InChIKeyOFWHUNNVOXNGLT-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.30
Rot. Bonds3

About 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile

1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 79636794) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
PubChem CID79636794
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nccc(C)n2)C1
InChIInChI=1S/C13H18N4S/c1-10-5-7-16-12(17-10)18-11-4-3-6-13(8-11,9-14)15-2/h5,7,11,15H,3-4,6,8H2,1-2H3
InChIKeyOFWHUNNVOXNGLT-UHFFFAOYSA-N
XLogP2.30
TPSA61.60 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile (CID 79636794) is 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Sc2nccc(C)n2)C1.
What is the InChIKey of 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is OFWHUNNVOXNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-5-7-16-12(17-10)18-11-4-3-6-13(8-11,9-14)15-2/h5,7,11,15H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79636794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).