3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

C12H17IN2O2 — CID 116523189

IUPAC3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC2CCC(C)(C)O2)c(=O)c1I
InChIInChI=1S/C12H17IN2O2/c1-8-10(13)11(16)15(7-14-8)6-9-4-5-12(2,3)17-9/h7,9H,4-6H2,1-3H3
InChIKeyCYOIUMWPEPVEQM-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.11
Rot. Bonds2

About 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 116523189) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID116523189
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC2CCC(C)(C)O2)c(=O)c1I
InChIInChI=1S/C12H17IN2O2/c1-8-10(13)11(16)15(7-14-8)6-9-4-5-12(2,3)17-9/h7,9H,4-6H2,1-3H3
InChIKeyCYOIUMWPEPVEQM-UHFFFAOYSA-N
XLogP2.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.11
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 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 116523189) is 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC2CCC(C)(C)O2)c(=O)c1I.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is CYOIUMWPEPVEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-8-10(13)11(16)15(7-14-8)6-9-4-5-12(2,3)17-9/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 348.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 116523189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).