ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate

C17H22N6O5 — CID 91950895

IUPACethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C17H22N6O5/c1-3-27-17(26)22-8-6-21(7-9-22)14(24)4-5-23-11-18-10-13(16(23)25)15-19-12(2)20-28-15/h10-11H,3-9H2,1-2H3
InChIKeyNLUAIGROEJCCRW-UHFFFAOYSA-N
MW390.40 g/mol
LogP0.29
Rot. Bonds5

About ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 91950895) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID91950895
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1
InChIInChI=1S/C17H22N6O5/c1-3-27-17(26)22-8-6-21(7-9-22)14(24)4-5-23-11-18-10-13(16(23)25)15-19-12(2)20-28-15/h10-11H,3-9H2,1-2H3
InChIKeyNLUAIGROEJCCRW-UHFFFAOYSA-N
XLogP0.29
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate (CID 91950895) is ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCn2cncc(-c3nc(C)no3)c2=O)CC1.
What is the InChIKey of ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is NLUAIGROEJCCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5/c1-3-27-17(26)22-8-6-21(7-9-22)14(24)4-5-23-11-18-10-13(16(23)25)15-19-12(2)20-28-15/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91950895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).