3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one

C9H9IN4O2 — CID 66309919

IUPAC3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1nnc(Cn2cncc(I)c2=O)o1
InChIInChI=1S/C9H9IN4O2/c1-2-7-12-13-8(16-7)4-14-5-11-3-6(10)9(14)15/h3,5H,2,4H2,1H3
InChIKeyOLNSQAWNHHDZJX-UHFFFAOYSA-N
MW332.10 g/mol
LogP0.84
Rot. Bonds3

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

3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66309919) has the molecular formula C9H9IN4O2 and a molecular weight of 332.10 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66309919
Molecular FormulaC9H9IN4O2
Molecular Weight332.10 g/mol
Exact Mass331.98
IUPAC Name3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1nnc(Cn2cncc(I)c2=O)o1
InChIInChI=1S/C9H9IN4O2/c1-2-7-12-13-8(16-7)4-14-5-11-3-6(10)9(14)15/h3,5H,2,4H2,1H3
InChIKeyOLNSQAWNHHDZJX-UHFFFAOYSA-N
XLogP0.84
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one (CID 66309919) is 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one is CCc1nnc(Cn2cncc(I)c2=O)o1.
What is the InChIKey of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is OLNSQAWNHHDZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O2/c1-2-7-12-13-8(16-7)4-14-5-11-3-6(10)9(14)15/h3,5H,2,4H2,1H3.
What are the key properties of 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 332.10 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).