2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile

C14H15N5OS — CID 60565233

IUPAC2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C14H15N5OS/c15-6-5-10-1-3-11(4-2-10)20-7-8-21-14-18-12(16)9-13(17)19-14/h1-4,9H,5,7-8H2,(H4,16,17,18,19)
InChIKeyIRLONDRRZVIANZ-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.88
Rot. Bonds6

About 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile

2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile (PubChem CID 60565233) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile
PubChem CID60565233
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C14H15N5OS/c15-6-5-10-1-3-11(4-2-10)20-7-8-21-14-18-12(16)9-13(17)19-14/h1-4,9H,5,7-8H2,(H4,16,17,18,19)
InChIKeyIRLONDRRZVIANZ-UHFFFAOYSA-N
XLogP1.88
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile (CID 60565233) is 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile?
The InChIKey is IRLONDRRZVIANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-6-5-10-1-3-11(4-2-10)20-7-8-21-14-18-12(16)9-13(17)19-14/h1-4,9H,5,7-8H2,(H4,16,17,18,19).
What are the key properties of 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile?
2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile has a molecular weight of 301.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylethoxy]phenyl]acetonitrile is sourced from PubChem (CID 60565233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).