3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile

C14H20N4S — CID 79635948

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nc(C)cc(C)n2)C1
InChIInChI=1S/C14H20N4S/c1-10-7-11(2)18-13(17-10)19-12-5-4-6-14(8-12,9-15)16-3/h7,12,16H,4-6,8H2,1-3H3
InChIKeyKINJULOMJPJQGS-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.61
Rot. Bonds3

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79635948) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79635948
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2nc(C)cc(C)n2)C1
InChIInChI=1S/C14H20N4S/c1-10-7-11(2)18-13(17-10)19-12-5-4-6-14(8-12,9-15)16-3/h7,12,16H,4-6,8H2,1-3H3
InChIKeyKINJULOMJPJQGS-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile (CID 79635948) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Sc2nc(C)cc(C)n2)C1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is KINJULOMJPJQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-10-7-11(2)18-13(17-10)19-12-5-4-6-14(8-12,9-15)16-3/h7,12,16H,4-6,8H2,1-3H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 276.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79635948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).