6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one

C11H14ClIN2O2 — CID 114583744

IUPAC6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnc(Cl)c(I)c2=O)O1
InChIInChI=1S/C11H14ClIN2O2/c1-11(2)4-3-7(17-11)5-15-6-14-9(12)8(13)10(15)16/h6-7H,3-5H2,1-2H3
InChIKeyGWQPETOPUVQGGO-UHFFFAOYSA-N
MW368.60 g/mol
LogP2.46
Rot. Bonds2

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

6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114583744) has the molecular formula C11H14ClIN2O2 and a molecular weight of 368.60 g/mol. Its IUPAC name is 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID114583744
Molecular FormulaC11H14ClIN2O2
Molecular Weight368.60 g/mol
Exact Mass367.98
IUPAC Name6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESCC1(C)CCC(Cn2cnc(Cl)c(I)c2=O)O1
InChIInChI=1S/C11H14ClIN2O2/c1-11(2)4-3-7(17-11)5-15-6-14-9(12)8(13)10(15)16/h6-7H,3-5H2,1-2H3
InChIKeyGWQPETOPUVQGGO-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 52.46
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

6-Chloro-5-iodo-3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidin-4-one
CID 102899756
6-Chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
CID 102899757
5-Iodo-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136836
5-Iodo-6-methyl-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136837
6-Chloro-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136899
5,6-Dichloro-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136903
5-Bromo-6-chloro-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136906
6-Chloro-5-iodo-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136908
6-Chloro-5-methoxy-3-[(5-methyloxolan-2-yl)methyl]pyrimidin-4-one
CID 103136917
6-Chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-methoxypyrimidin-4-one
CID 113604638
6-Chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-2-methylpyrimidin-4-one
CID 114581594
6-Chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]pyrimidin-4-one
CID 114582022

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one (CID 114583744) is 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one is CC1(C)CCC(Cn2cnc(Cl)c(I)c2=O)O1.
What is the InChIKey of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is GWQPETOPUVQGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIN2O2/c1-11(2)4-3-7(17-11)5-15-6-14-9(12)8(13)10(15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 368.60 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).