1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C13H13N5O3 — CID 36992723

IUPAC1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCc1noc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1
InChIInChI=1S/C13H13N5O3/c1-2-10-15-11(21-16-10)7-18-12(19)8(5-14)6-17(13(18)20)9-3-4-9/h6,9H,2-4,7H2,1H3
InChIKeyXQJNCNLMXGFEJF-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.21
Rot. Bonds4

About 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 36992723) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID36992723
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCc1noc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1
InChIInChI=1S/C13H13N5O3/c1-2-10-15-11(21-16-10)7-18-12(19)8(5-14)6-17(13(18)20)9-3-4-9/h6,9H,2-4,7H2,1H3
InChIKeyXQJNCNLMXGFEJF-UHFFFAOYSA-N
XLogP0.21
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 36992723) is 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCc1noc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1.
What is the InChIKey of 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is XQJNCNLMXGFEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-2-10-15-11(21-16-10)7-18-12(19)8(5-14)6-17(13(18)20)9-3-4-9/h6,9H,2-4,7H2,1H3.
What are the key properties of 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 287.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 36992723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).