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

C10H9N5O3 — CID 102537316

IUPAC1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1noc(CCn2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C10H9N5O3/c1-6-12-8(18-14-6)2-3-15-5-7(4-11)9(16)13-10(15)17/h5H,2-3H2,1H3,(H,13,16,17)
InChIKeyAFRYUZPWEZYVIL-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.66
Rot. Bonds3

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

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 102537316) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID102537316
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1noc(CCn2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C10H9N5O3/c1-6-12-8(18-14-6)2-3-15-5-7(4-11)9(16)13-10(15)17/h5H,2-3H2,1H3,(H,13,16,17)
InChIKeyAFRYUZPWEZYVIL-UHFFFAOYSA-N
XLogP-0.66
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 102537316) is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is Cc1noc(CCn2cc(C#N)c(=O)[nH]c2=O)n1.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is AFRYUZPWEZYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c1-6-12-8(18-14-6)2-3-15-5-7(4-11)9(16)13-10(15)17/h5H,2-3H2,1H3,(H,13,16,17).
What are the key properties of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 247.21 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 102537316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).