1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile

C12H16N4S — CID 79577713

IUPAC1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile
SMILESN#CC1(N)CCCC1CCSc1ccncn1
InChIInChI=1S/C12H16N4S/c13-8-12(14)5-1-2-10(12)4-7-17-11-3-6-15-9-16-11/h3,6,9-10H,1-2,4-5,7,14H2
InChIKeyZMRUOZPULRESHC-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.98
Rot. Bonds4

About 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile

1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile (PubChem CID 79577713) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile
PubChem CID79577713
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile
SMILESN#CC1(N)CCCC1CCSc1ccncn1
InChIInChI=1S/C12H16N4S/c13-8-12(14)5-1-2-10(12)4-7-17-11-3-6-15-9-16-11/h3,6,9-10H,1-2,4-5,7,14H2
InChIKeyZMRUOZPULRESHC-UHFFFAOYSA-N
XLogP1.98
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile (CID 79577713) is 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile is N#CC1(N)CCCC1CCSc1ccncn1.
What is the InChIKey of 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile?
The InChIKey is ZMRUOZPULRESHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-8-12(14)5-1-2-10(12)4-7-17-11-3-6-15-9-16-11/h3,6,9-10H,1-2,4-5,7,14H2.
What are the key properties of 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile?
1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-pyrimidin-4-ylsulfanylethyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).