ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate

C15H16N2O3S — CID 718387

IUPACethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-4-19-14(18)11-5-7-12(8-6-11)20-13-9-10(2)16-15(17-13)21-3/h5-9H,4H2,1-3H3
InChIKeyUDCBVEFQXIQEFY-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate

ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate (PubChem CID 718387) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
PubChem CID718387
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-4-19-14(18)11-5-7-12(8-6-11)20-13-9-10(2)16-15(17-13)21-3/h5-9H,4H2,1-3H3
InChIKeyUDCBVEFQXIQEFY-UHFFFAOYSA-N
XLogP3.48
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate?
The IUPAC name of ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate (CID 718387) is ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate?
The canonical SMILES for ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate is CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1.
What is the InChIKey of ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate?
The InChIKey is UDCBVEFQXIQEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-19-14(18)11-5-7-12(8-6-11)20-13-9-10(2)16-15(17-13)21-3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate?
ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate has a molecular weight of 304.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).