3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile

C12H12N6S — CID 133296744

IUPAC3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1SCCCNc1ncccn1
InChIInChI=1S/C12H12N6S/c13-9-10-11(15-7-6-14-10)19-8-2-5-18-12-16-3-1-4-17-12/h1,3-4,6-7H,2,5,8H2,(H,16,17,18)
InChIKeyASQLXHDMYAPPAK-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.73
Rot. Bonds6

About 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile

3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile (PubChem CID 133296744) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile
PubChem CID133296744
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1SCCCNc1ncccn1
InChIInChI=1S/C12H12N6S/c13-9-10-11(15-7-6-14-10)19-8-2-5-18-12-16-3-1-4-17-12/h1,3-4,6-7H,2,5,8H2,(H,16,17,18)
InChIKeyASQLXHDMYAPPAK-UHFFFAOYSA-N
XLogP1.73
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile (CID 133296744) is 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile is N#Cc1nccnc1SCCCNc1ncccn1.
What is the InChIKey of 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile?
The InChIKey is ASQLXHDMYAPPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c13-9-10-11(15-7-6-14-10)19-8-2-5-18-12-16-3-1-4-17-12/h1,3-4,6-7H,2,5,8H2,(H,16,17,18).
What are the key properties of 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile?
3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile has a molecular weight of 272.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).