5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one

C11H15IN2O2 — CID 66342259

IUPAC5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCOCC1
InChIInChI=1S/C11H15IN2O2/c1-8-13-6-10(12)11(15)14(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyKWCFOVIFNOOEMM-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.58
Rot. Bonds2

About 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one

5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one (PubChem CID 66342259) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
PubChem CID66342259
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCOCC1
InChIInChI=1S/C11H15IN2O2/c1-8-13-6-10(12)11(15)14(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyKWCFOVIFNOOEMM-UHFFFAOYSA-N
XLogP1.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxan-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one (CID 66342259) is 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one is Cc1ncc(I)c(=O)n1CC1CCOCC1.
What is the InChIKey of 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The InChIKey is KWCFOVIFNOOEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-8-13-6-10(12)11(15)14(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one?
5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one has a molecular weight of 334.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66342259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).