2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile

C14H20N4OS — CID 106805017

IUPAC2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
SMILESCCC(C#N)(CCCSc1nccc(=O)[nH]1)NC1CC1
InChIInChI=1S/C14H20N4OS/c1-2-14(10-15,18-11-4-5-11)7-3-9-20-13-16-8-6-12(19)17-13/h6,8,11,18H,2-5,7,9H2,1H3,(H,16,17,19)
InChIKeyWMUXXPCJWMCASA-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.07
Rot. Bonds8

About 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile

2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile (PubChem CID 106805017) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
PubChem CID106805017
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
SMILESCCC(C#N)(CCCSc1nccc(=O)[nH]1)NC1CC1
InChIInChI=1S/C14H20N4OS/c1-2-14(10-15,18-11-4-5-11)7-3-9-20-13-16-8-6-12(19)17-13/h6,8,11,18H,2-5,7,9H2,1H3,(H,16,17,19)
InChIKeyWMUXXPCJWMCASA-UHFFFAOYSA-N
XLogP2.07
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
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-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile (CID 106805017) is 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile is CCC(C#N)(CCCSc1nccc(=O)[nH]1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
The InChIKey is WMUXXPCJWMCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-14(10-15,18-11-4-5-11)7-3-9-20-13-16-8-6-12(19)17-13/h6,8,11,18H,2-5,7,9H2,1H3,(H,16,17,19).
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile?
2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile has a molecular weight of 292.41 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 106805017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).