ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate

C18H19FN4O4 — CID 46047030

IUPACethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C18H19FN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3
InChIKeyWLMJTYLYDCLNCL-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate

ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate (PubChem CID 46047030) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
PubChem CID46047030
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Nameethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C18H19FN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3
InChIKeyWLMJTYLYDCLNCL-UHFFFAOYSA-N
XLogP1.63
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate (CID 46047030) is ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)C(C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1.
What is the InChIKey of ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is WLMJTYLYDCLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate?
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 374.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 46047030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).