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

C14H17N5O3 — CID 31532639

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)no2)c1=O
InChIInChI=1S/C14H17N5O3/c1-5-18-7-9(6-15)11(20)19(13(18)21)8-10-16-12(17-22-10)14(2,3)4/h7H,5,8H2,1-4H3
InChIKeyQYDMKXQRONHNOV-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.63
Rot. Bonds3

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

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 31532639) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID31532639
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)no2)c1=O
InChIInChI=1S/C14H17N5O3/c1-5-18-7-9(6-15)11(20)19(13(18)21)8-10-16-12(17-22-10)14(2,3)4/h7H,5,8H2,1-4H3
InChIKeyQYDMKXQRONHNOV-UHFFFAOYSA-N
XLogP0.63
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 31532639) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)no2)c1=O.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is QYDMKXQRONHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-5-18-7-9(6-15)11(20)19(13(18)21)8-10-16-12(17-22-10)14(2,3)4/h7H,5,8H2,1-4H3.
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 303.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 31532639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).