5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine

C15H25ClN2OS — CID 67893394

IUPAC5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine
SMILESCCc1ncnc(OCCCCCCCCSC)c1Cl
InChIInChI=1S/C15H25ClN2OS/c1-3-13-14(16)15(18-12-17-13)19-10-8-6-4-5-7-9-11-20-2/h12H,3-11H2,1-2H3
InChIKeyVPZLYCUKKHPGSV-UHFFFAOYSA-N
MW316.90 g/mol
LogP4.77
Rot. Bonds11

About 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine

5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine (PubChem CID 67893394) has the molecular formula C15H25ClN2OS and a molecular weight of 316.90 g/mol. Its IUPAC name is 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine
PubChem CID67893394
Molecular FormulaC15H25ClN2OS
Molecular Weight316.90 g/mol
Exact Mass316.14
IUPAC Name5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine
SMILESCCc1ncnc(OCCCCCCCCSC)c1Cl
InChIInChI=1S/C15H25ClN2OS/c1-3-13-14(16)15(18-12-17-13)19-10-8-6-4-5-7-9-11-20-2/h12H,3-11H2,1-2H3
InChIKeyVPZLYCUKKHPGSV-UHFFFAOYSA-N
XLogP4.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 54.77
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-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine?
The IUPAC name of 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine (CID 67893394) is 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine.
What is the SMILES notation for 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine?
The canonical SMILES for 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine is CCc1ncnc(OCCCCCCCCSC)c1Cl.
What is the InChIKey of 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine?
The InChIKey is VPZLYCUKKHPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2OS/c1-3-13-14(16)15(18-12-17-13)19-10-8-6-4-5-7-9-11-20-2/h12H,3-11H2,1-2H3.
What are the key properties of 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine?
5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine has a molecular weight of 316.90 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-6-(8-methylsulfanyloctoxy)pyrimidine is sourced from PubChem (CID 67893394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).