ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate

C14H22N2O3S — CID 7328328

IUPACethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCCc1cc(=O)n(C)c(SCCCC(=O)OCC)n1
InChIInChI=1S/C14H22N2O3S/c1-4-7-11-10-12(17)16(3)14(15-11)20-9-6-8-13(18)19-5-2/h10H,4-9H2,1-3H3
InChIKeyMXQAALHJOOJYKD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.17
Rot. Bonds8

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

ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 7328328) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID7328328
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCCc1cc(=O)n(C)c(SCCCC(=O)OCC)n1
InChIInChI=1S/C14H22N2O3S/c1-4-7-11-10-12(17)16(3)14(15-11)20-9-6-8-13(18)19-5-2/h10H,4-9H2,1-3H3
InChIKeyMXQAALHJOOJYKD-UHFFFAOYSA-N
XLogP2.17
TPSA61.19 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 ≤ 52.17
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-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate (CID 7328328) is ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate is CCCc1cc(=O)n(C)c(SCCCC(=O)OCC)n1.
What is the InChIKey of ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is MXQAALHJOOJYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-7-11-10-12(17)16(3)14(15-11)20-9-6-8-13(18)19-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate?
ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 298.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 7328328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).