2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine

C15H14N2O2S — CID 2216141

IUPAC2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine
SMILESCOc1ccccc1OCC#CCSc1ncccn1
InChIInChI=1S/C15H14N2O2S/c1-18-13-7-2-3-8-14(13)19-11-4-5-12-20-15-16-9-6-10-17-15/h2-3,6-10H,11-12H2,1H3
InChIKeyJZQKHMKFYOBBFR-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.66
Rot. Bonds5

About 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine

2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine (PubChem CID 2216141) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine
PubChem CID2216141
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine
SMILESCOc1ccccc1OCC#CCSc1ncccn1
InChIInChI=1S/C15H14N2O2S/c1-18-13-7-2-3-8-14(13)19-11-4-5-12-20-15-16-9-6-10-17-15/h2-3,6-10H,11-12H2,1H3
InChIKeyJZQKHMKFYOBBFR-UHFFFAOYSA-N
XLogP2.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine?
The IUPAC name of 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine (CID 2216141) is 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine?
The canonical SMILES for 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine is COc1ccccc1OCC#CCSc1ncccn1.
What is the InChIKey of 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine?
The InChIKey is JZQKHMKFYOBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-18-13-7-2-3-8-14(13)19-11-4-5-12-20-15-16-9-6-10-17-15/h2-3,6-10H,11-12H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine?
2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine has a molecular weight of 286.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenoxy)but-2-ynylsulfanyl]pyrimidine is sourced from PubChem (CID 2216141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).