2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine

C14H15ClN2OS — CID 2291020

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN2OS/c1-10-9-11(2)17-14(16-10)19-8-7-18-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySRBFKLDEPRBQMF-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.92
Rot. Bonds5

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine

2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 2291020) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID2291020
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN2OS/c1-10-9-11(2)17-14(16-10)19-8-7-18-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3
InChIKeySRBFKLDEPRBQMF-UHFFFAOYSA-N
XLogP3.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine (CID 2291020) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is SRBFKLDEPRBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-10-9-11(2)17-14(16-10)19-8-7-18-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 294.81 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 2291020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).