2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine

C15H18N2O2S — CID 2184789

IUPAC2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
SMILESCc1cccc(OCCOCCSc2ncccn2)c1
InChIInChI=1S/C15H18N2O2S/c1-13-4-2-5-14(12-13)19-9-8-18-10-11-20-15-16-6-3-7-17-15/h2-7,12H,8-11H2,1H3
InChIKeyJWGRYBMUFKAOJP-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.97
Rot. Bonds8

About 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine

2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine (PubChem CID 2184789) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
PubChem CID2184789
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
SMILESCc1cccc(OCCOCCSc2ncccn2)c1
InChIInChI=1S/C15H18N2O2S/c1-13-4-2-5-14(12-13)19-9-8-18-10-11-20-15-16-6-3-7-17-15/h2-7,12H,8-11H2,1H3
InChIKeyJWGRYBMUFKAOJP-UHFFFAOYSA-N
XLogP2.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine (CID 2184789) is 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine is Cc1cccc(OCCOCCSc2ncccn2)c1.
What is the InChIKey of 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The InChIKey is JWGRYBMUFKAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-13-4-2-5-14(12-13)19-9-8-18-10-11-20-15-16-6-3-7-17-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine has a molecular weight of 290.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylphenoxy)ethoxy]ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2184789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).