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

C8H6IN3O2 — CID 66308630

IUPAC5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1ccno1
InChIInChI=1S/C8H6IN3O2/c9-7-3-10-5-12(8(7)13)4-6-1-2-11-14-6/h1-3,5H,4H2
InChIKeyDPGNQNFHMDDCGK-UHFFFAOYSA-N
MW303.06 g/mol
LogP0.88
Rot. Bonds2

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

5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one (PubChem CID 66308630) has the molecular formula C8H6IN3O2 and a molecular weight of 303.06 g/mol. Its IUPAC name is 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
PubChem CID66308630
Molecular FormulaC8H6IN3O2
Molecular Weight303.06 g/mol
Exact Mass302.95
IUPAC Name5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1ccno1
InChIInChI=1S/C8H6IN3O2/c9-7-3-10-5-12(8(7)13)4-6-1-2-11-14-6/h1-3,5H,4H2
InChIKeyDPGNQNFHMDDCGK-UHFFFAOYSA-N
XLogP0.88
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 50.88
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-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one (CID 66308630) is 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one is O=c1c(I)cncn1Cc1ccno1.
What is the InChIKey of 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
The InChIKey is DPGNQNFHMDDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O2/c9-7-3-10-5-12(8(7)13)4-6-1-2-11-14-6/h1-3,5H,4H2.
What are the key properties of 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one?
5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one has a molecular weight of 303.06 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(1,2-oxazol-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).