1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile

C14H20N4S — CID 79636245

IUPAC1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ncccn2)C1
InChIInChI=1S/C14H20N4S/c1-2-7-18-14(11-15)6-3-5-12(10-14)19-13-16-8-4-9-17-13/h4,8-9,12,18H,2-3,5-7,10H2,1H3
InChIKeyHYMKDKATNTYOEO-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.77
Rot. Bonds5

About 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile

1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile (PubChem CID 79636245) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
PubChem CID79636245
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ncccn2)C1
InChIInChI=1S/C14H20N4S/c1-2-7-18-14(11-15)6-3-5-12(10-14)19-13-16-8-4-9-17-13/h4,8-9,12,18H,2-3,5-7,10H2,1H3
InChIKeyHYMKDKATNTYOEO-UHFFFAOYSA-N
XLogP2.77
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 79649908
3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628124
3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636241
3-(2-methylfuran-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 107781749
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 79636794
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428
3-[cyclopropyl(ethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626086
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635948
N-propyl-3-pyrimidin-2-ylsulfanylcyclohexan-1-amine
CID 64718239
1-(ethylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79636719

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile (CID 79636245) is 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(Sc2ncccn2)C1.
What is the InChIKey of 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is HYMKDKATNTYOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-2-7-18-14(11-15)6-3-5-12(10-14)19-13-16-8-4-9-17-13/h4,8-9,12,18H,2-3,5-7,10H2,1H3.
What are the key properties of 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile?
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 276.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79636245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).