2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile

C13H20N4S — CID 55054041

IUPAC2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCCNC(C)(C#N)CCCSc1nccc(C)n1
InChIInChI=1S/C13H20N4S/c1-4-16-13(3,10-14)7-5-9-18-12-15-8-6-11(2)17-12/h6,8,16H,4-5,7,9H2,1-3H3
InChIKeyLXZRRKKGTTXOEF-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.55
Rot. Bonds7

About 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile

2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile (PubChem CID 55054041) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
PubChem CID55054041
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
SMILESCCNC(C)(C#N)CCCSc1nccc(C)n1
InChIInChI=1S/C13H20N4S/c1-4-16-13(3,10-14)7-5-9-18-12-15-8-6-11(2)17-12/h6,8,16H,4-5,7,9H2,1-3H3
InChIKeyLXZRRKKGTTXOEF-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.55
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-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile (CID 55054041) is 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile is CCNC(C)(C#N)CCCSc1nccc(C)n1.
What is the InChIKey of 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
The InChIKey is LXZRRKKGTTXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-16-13(3,10-14)7-5-9-18-12-15-8-6-11(2)17-12/h6,8,16H,4-5,7,9H2,1-3H3.
What are the key properties of 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile?
2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile has a molecular weight of 264.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile is sourced from PubChem (CID 55054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).