2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile

C15H24N4S — CID 62267168

IUPAC2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile
SMILESCc1ccnc(SCCCCC(C)(C#N)NC(C)C)n1
InChIInChI=1S/C15H24N4S/c1-12(2)19-15(4,11-16)8-5-6-10-20-14-17-9-7-13(3)18-14/h7,9,12,19H,5-6,8,10H2,1-4H3
InChIKeyQFEAKFBTBSHZLJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.33
Rot. Bonds8

About 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile

2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile (PubChem CID 62267168) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile
PubChem CID62267168
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile
SMILESCc1ccnc(SCCCCC(C)(C#N)NC(C)C)n1
InChIInChI=1S/C15H24N4S/c1-12(2)19-15(4,11-16)8-5-6-10-20-14-17-9-7-13(3)18-14/h7,9,12,19H,5-6,8,10H2,1-4H3
InChIKeyQFEAKFBTBSHZLJ-UHFFFAOYSA-N
XLogP3.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.33
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-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile?
The IUPAC name of 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile (CID 62267168) is 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile.
What is the SMILES notation for 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile?
The canonical SMILES for 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile is Cc1ccnc(SCCCCC(C)(C#N)NC(C)C)n1.
What is the InChIKey of 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile?
The InChIKey is QFEAKFBTBSHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-12(2)19-15(4,11-16)8-5-6-10-20-14-17-9-7-13(3)18-14/h7,9,12,19H,5-6,8,10H2,1-4H3.
What are the key properties of 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile?
2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile has a molecular weight of 292.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)hexanenitrile is sourced from PubChem (CID 62267168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).