2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile

C14H22N4S — CID 106805421

IUPAC2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCCCNC(C#N)(CC)CCCSc1ccncn1
InChIInChI=1S/C14H22N4S/c1-3-8-18-14(4-2,11-15)7-5-10-19-13-6-9-16-12-17-13/h6,9,12,18H,3-5,7-8,10H2,1-2H3
InChIKeyAXPMNUAPNYPTFC-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.02
Rot. Bonds9

About 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile

2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile (PubChem CID 106805421) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
PubChem CID106805421
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile
SMILESCCCNC(C#N)(CC)CCCSc1ccncn1
InChIInChI=1S/C14H22N4S/c1-3-8-18-14(4-2,11-15)7-5-10-19-13-6-9-16-12-17-13/h6,9,12,18H,3-5,7-8,10H2,1-2H3
InChIKeyAXPMNUAPNYPTFC-UHFFFAOYSA-N
XLogP3.02
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.02
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-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The IUPAC name of 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile (CID 106805421) is 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile.
What is the SMILES notation for 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The canonical SMILES for 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile is CCCNC(C#N)(CC)CCCSc1ccncn1.
What is the InChIKey of 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
The InChIKey is AXPMNUAPNYPTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-8-18-14(4-2,11-15)7-5-10-19-13-6-9-16-12-17-13/h6,9,12,18H,3-5,7-8,10H2,1-2H3.
What are the key properties of 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile?
2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile has a molecular weight of 278.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(propylamino)-5-pyrimidin-4-ylsulfanylpentanenitrile is sourced from PubChem (CID 106805421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).