2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile

C14H22N4S — CID 62267166

IUPAC2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCCNC(C)(C#N)CCCCSc1nccc(C)n1
InChIInChI=1S/C14H22N4S/c1-4-17-14(3,11-15)8-5-6-10-19-13-16-9-7-12(2)18-13/h7,9,17H,4-6,8,10H2,1-3H3
InChIKeyYBIITPVMGBGFDK-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.94
Rot. Bonds8

About 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile

2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (PubChem CID 62267166) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
PubChem CID62267166
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCCNC(C)(C#N)CCCCSc1nccc(C)n1
InChIInChI=1S/C14H22N4S/c1-4-17-14(3,11-15)8-5-6-10-19-13-16-9-7-12(2)18-13/h7,9,17H,4-6,8,10H2,1-3H3
InChIKeyYBIITPVMGBGFDK-UHFFFAOYSA-N
XLogP2.94
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (CID 62267166) is 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is CCNC(C)(C#N)CCCCSc1nccc(C)n1.
What is the InChIKey of 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The InChIKey is YBIITPVMGBGFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-4-17-14(3,11-15)8-5-6-10-19-13-16-9-7-12(2)18-13/h7,9,17H,4-6,8,10H2,1-3H3.
What are the key properties of 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile has a molecular weight of 278.42 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is sourced from PubChem (CID 62267166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).