5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide

C11H16N7O2+ — CID 146681077

IUPAC5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)c1cc(NCc2nc(C(N)=O)no2)[nH+]c(N)n1
InChIInChI=1S/C11H15N7O2/c1-5(2)6-3-7(16-11(13)15-6)14-4-8-17-10(9(12)19)18-20-8/h3,5H,4H2,1-2H3,(H2,12,19)(H3,13,14,15,16)/p+1
InChIKeyVHXNFYRGASTUJU-UHFFFAOYSA-O
MW278.30 g/mol
LogP-0.30
Rot. Bonds5

About 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide

5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 146681077) has the molecular formula C11H16N7O2+ and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID146681077
Molecular FormulaC11H16N7O2+
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)c1cc(NCc2nc(C(N)=O)no2)[nH+]c(N)n1
InChIInChI=1S/C11H15N7O2/c1-5(2)6-3-7(16-11(13)15-6)14-4-8-17-10(9(12)19)18-20-8/h3,5H,4H2,1-2H3,(H2,12,19)(H3,13,14,15,16)/p+1
InChIKeyVHXNFYRGASTUJU-UHFFFAOYSA-O
XLogP-0.30
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 146681077) is 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)c1cc(NCc2nc(C(N)=O)no2)[nH+]c(N)n1.
What is the InChIKey of 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is VHXNFYRGASTUJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N7O2/c1-5(2)6-3-7(16-11(13)15-6)14-4-8-17-10(9(12)19)18-20-8/h3,5H,4H2,1-2H3,(H2,12,19)(H3,13,14,15,16)/p+1.
What are the key properties of 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 278.30 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-6-propan-2-ylpyrimidin-3-ium-4-yl)amino]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 146681077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).