3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

C11H14IN5O2 — CID 66340492

IUPAC3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nc(C(C)(C)N)no1
InChIInChI=1S/C11H14IN5O2/c1-6-14-4-7(12)9(18)17(6)5-8-15-10(16-19-8)11(2,3)13/h4H,5,13H2,1-3H3
InChIKeyXCUOQRXVEMGGEC-UHFFFAOYSA-N
MW375.17 g/mol
LogP0.78
Rot. Bonds3

About 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340492) has the molecular formula C11H14IN5O2 and a molecular weight of 375.17 g/mol. Its IUPAC name is 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340492
Molecular FormulaC11H14IN5O2
Molecular Weight375.17 g/mol
Exact Mass375.02
IUPAC Name3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1nc(C(C)(C)N)no1
InChIInChI=1S/C11H14IN5O2/c1-6-14-4-7(12)9(18)17(6)5-8-15-10(16-19-8)11(2,3)13/h4H,5,13H2,1-3H3
InChIKeyXCUOQRXVEMGGEC-UHFFFAOYSA-N
XLogP0.78
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340492) is 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1nc(C(C)(C)N)no1.
What is the InChIKey of 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XCUOQRXVEMGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5O2/c1-6-14-4-7(12)9(18)17(6)5-8-15-10(16-19-8)11(2,3)13/h4H,5,13H2,1-3H3.
What are the key properties of 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 375.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).