ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate

C13H20N2O3S — CID 7350787

IUPACethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc(CC)cc(=O)n1C
InChIInChI=1S/C13H20N2O3S/c1-4-10-9-11(16)15(3)13(14-10)19-8-6-7-12(17)18-5-2/h9H,4-8H2,1-3H3
InChIKeyKJWBYZRLROJECX-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.78
Rot. Bonds7

About ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate

ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate (PubChem CID 7350787) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate
PubChem CID7350787
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc(CC)cc(=O)n1C
InChIInChI=1S/C13H20N2O3S/c1-4-10-9-11(16)15(3)13(14-10)19-8-6-7-12(17)18-5-2/h9H,4-8H2,1-3H3
InChIKeyKJWBYZRLROJECX-UHFFFAOYSA-N
XLogP1.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.78
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 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate (CID 7350787) is ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)CCCSc1nc(CC)cc(=O)n1C.
What is the InChIKey of ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is KJWBYZRLROJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-10-9-11(16)15(3)13(14-10)19-8-6-7-12(17)18-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate?
ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 284.38 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 7350787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).