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

C15H22N4S — CID 62267337

IUPAC2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCc1ccnc(SCCCCC(C)(C#N)NC2CC2)n1
InChIInChI=1S/C15H22N4S/c1-12-7-9-17-14(18-12)20-10-4-3-8-15(2,11-16)19-13-5-6-13/h7,9,13,19H,3-6,8,10H2,1-2H3
InChIKeyRIDVAVKKYZUHLK-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.08
Rot. Bonds8

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

2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (PubChem CID 62267337) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
PubChem CID62267337
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile
SMILESCc1ccnc(SCCCCC(C)(C#N)NC2CC2)n1
InChIInChI=1S/C15H22N4S/c1-12-7-9-17-14(18-12)20-10-4-3-8-15(2,11-16)19-13-5-6-13/h7,9,13,19H,3-6,8,10H2,1-2H3
InChIKeyRIDVAVKKYZUHLK-UHFFFAOYSA-N
XLogP3.08
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.08
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-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile (CID 62267337) is 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is Cc1ccnc(SCCCCC(C)(C#N)NC2CC2)n1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
The InChIKey is RIDVAVKKYZUHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-12-7-9-17-14(18-12)20-10-4-3-8-15(2,11-16)19-13-5-6-13/h7,9,13,19H,3-6,8,10H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile?
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile has a molecular weight of 290.44 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanenitrile is sourced from PubChem (CID 62267337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).