ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate

C14H22N2O3S — CID 139877698

IUPACethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate
SMILESCCOC(=O)C(C)CCCOc1cc(C)nc(SC)n1
InChIInChI=1S/C14H22N2O3S/c1-5-18-13(17)10(2)7-6-8-19-12-9-11(3)15-14(16-12)20-4/h9-10H,5-8H2,1-4H3
InChIKeyLEQMMCVQBXAGON-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.87
Rot. Bonds8

About ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate

ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate (PubChem CID 139877698) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate
PubChem CID139877698
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate
SMILESCCOC(=O)C(C)CCCOc1cc(C)nc(SC)n1
InChIInChI=1S/C14H22N2O3S/c1-5-18-13(17)10(2)7-6-8-19-12-9-11(3)15-14(16-12)20-4/h9-10H,5-8H2,1-4H3
InChIKeyLEQMMCVQBXAGON-UHFFFAOYSA-N
XLogP2.87
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate?
The IUPAC name of ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate (CID 139877698) is ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate.
What is the SMILES notation for ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate?
The canonical SMILES for ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate is CCOC(=O)C(C)CCCOc1cc(C)nc(SC)n1.
What is the InChIKey of ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate?
The InChIKey is LEQMMCVQBXAGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-18-13(17)10(2)7-6-8-19-12-9-11(3)15-14(16-12)20-4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate?
ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate has a molecular weight of 298.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxypentanoate is sourced from PubChem (CID 139877698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).