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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Related Compounds

3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
CID 116525428
3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
CID 116622773
3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342430
3-amino-1-[(5,5-dimethyloxolan-2-yl)methyl]pyridin-2-one
CID 116521766
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342896
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341336
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341334
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
CID 116525409
5-iodo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061181
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
CID 66341116

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).