2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine

C15H23N3S — CID 102536081

IUPAC2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCCSc1ncc(CNCCC2=CCCCC2)cn1
InChIInChI=1S/C15H23N3S/c1-2-19-15-17-11-14(12-18-15)10-16-9-8-13-6-4-3-5-7-13/h6,11-12,16H,2-5,7-10H2,1H3
InChIKeyQHURJJOZGKQPJT-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.57
Rot. Bonds7

About 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine

2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine (PubChem CID 102536081) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine
PubChem CID102536081
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCCSc1ncc(CNCCC2=CCCCC2)cn1
InChIInChI=1S/C15H23N3S/c1-2-19-15-17-11-14(12-18-15)10-16-9-8-13-6-4-3-5-7-13/h6,11-12,16H,2-5,7-10H2,1H3
InChIKeyQHURJJOZGKQPJT-UHFFFAOYSA-N
XLogP3.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N-ethylpyrimidin-2-amine
CID 102536285
2-(cyclohexen-1-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747092
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N,N-diethylaniline
CID 17210231
2-(cyclohexen-1-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine
CID 62404588
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
2-(cyclohexen-1-yl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62998599
2-(cyclopenten-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115762905
4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid
CID 102536092
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
CID 19627969
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine (CID 102536081) is 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine is CCSc1ncc(CNCCC2=CCCCC2)cn1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The InChIKey is QHURJJOZGKQPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-2-19-15-17-11-14(12-18-15)10-16-9-8-13-6-4-3-5-7-13/h6,11-12,16H,2-5,7-10H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine has a molecular weight of 277.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 102536081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).