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

C15H11N5O3 — CID 125306407

IUPAC1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2nc(Cc3ccccc3)no2)c(=O)[nH]c1=O
InChIInChI=1S/C15H11N5O3/c16-7-11-8-20(15(22)18-14(11)21)9-13-17-12(19-23-13)6-10-4-2-1-3-5-10/h1-5,8H,6,9H2,(H,18,21,22)
InChIKeyGDNUYRAELHXEDN-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.43
Rot. Bonds4

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

1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 125306407) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID125306407
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2nc(Cc3ccccc3)no2)c(=O)[nH]c1=O
InChIInChI=1S/C15H11N5O3/c16-7-11-8-20(15(22)18-14(11)21)9-13-17-12(19-23-13)6-10-4-2-1-3-5-10/h1-5,8H,6,9H2,(H,18,21,22)
InChIKeyGDNUYRAELHXEDN-UHFFFAOYSA-N
XLogP0.43
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 125306407) is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2nc(Cc3ccccc3)no2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GDNUYRAELHXEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c16-7-11-8-20(15(22)18-14(11)21)9-13-17-12(19-23-13)6-10-4-2-1-3-5-10/h1-5,8H,6,9H2,(H,18,21,22).
What are the key properties of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 309.29 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 125306407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).