5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one

C9H8IN3O2 — CID 66342034

IUPAC5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccno1
InChIInChI=1S/C9H8IN3O2/c1-6-11-4-8(10)9(14)13(6)5-7-2-3-12-15-7/h2-4H,5H2,1H3
InChIKeyVOYBJHRJHZZCDR-UHFFFAOYSA-N
MW317.09 g/mol
LogP1.19
Rot. Bonds2

About 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one

5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one (PubChem CID 66342034) has the molecular formula C9H8IN3O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
PubChem CID66342034
Molecular FormulaC9H8IN3O2
Molecular Weight317.09 g/mol
Exact Mass316.97
IUPAC Name5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccno1
InChIInChI=1S/C9H8IN3O2/c1-6-11-4-8(10)9(14)13(6)5-7-2-3-12-15-7/h2-4H,5H2,1H3
InChIKeyVOYBJHRJHZZCDR-UHFFFAOYSA-N
XLogP1.19
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one (CID 66342034) is 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1ccno1.
What is the InChIKey of 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The InChIKey is VOYBJHRJHZZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O2/c1-6-11-4-8(10)9(14)13(6)5-7-2-3-12-15-7/h2-4H,5H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one has a molecular weight of 317.09 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66342034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).