5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine

C17H22N2OS — CID 2728726

IUPAC5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(SC)nc2)cc1
InChIInChI=1S/C17H22N2OS/c1-3-4-5-6-11-20-16-9-7-14(8-10-16)15-12-18-17(21-2)19-13-15/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUOJUNZUQKPFZIH-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.82
Rot. Bonds8

About 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine

5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine (PubChem CID 2728726) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine
PubChem CID2728726
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(SC)nc2)cc1
InChIInChI=1S/C17H22N2OS/c1-3-4-5-6-11-20-16-9-7-14(8-10-16)15-12-18-17(21-2)19-13-15/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUOJUNZUQKPFZIH-UHFFFAOYSA-N
XLogP4.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.82
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 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine?
The IUPAC name of 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine (CID 2728726) is 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine is CCCCCCOc1ccc(-c2cnc(SC)nc2)cc1.
What is the InChIKey of 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine?
The InChIKey is UOJUNZUQKPFZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-4-5-6-11-20-16-9-7-14(8-10-16)15-12-18-17(21-2)19-13-15/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine?
5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine has a molecular weight of 302.44 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxyphenyl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 2728726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).