6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one

C9H12ClIN2O2 — CID 106455827

IUPAC6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one
SMILESCCCOCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O2/c1-2-4-15-5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyVUXAAXSELLTHJZ-UHFFFAOYSA-N
MW342.56 g/mol
LogP1.93
Rot. Bonds5

About 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one (PubChem CID 106455827) has the molecular formula C9H12ClIN2O2 and a molecular weight of 342.56 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one
PubChem CID106455827
Molecular FormulaC9H12ClIN2O2
Molecular Weight342.56 g/mol
Exact Mass341.96
IUPAC Name6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one
SMILESCCCOCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O2/c1-2-4-15-5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyVUXAAXSELLTHJZ-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584133
6-Chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114584150
6-Chloro-3-(2-methoxyethyl)-4(3h)-pyrimidinone
CID 114582282
3-(2-Ethoxyethyl)-5-iodopyrimidin-4-one
CID 66309062
5-Iodo-3-(2-methoxyethyl)pyrimidin-4-one
CID 66309922
3-[2-(2-Chloroethoxy)ethyl]-5-iodopyrimidin-4-one
CID 66310113
5-Iodo-3-[2-(2-methoxyethoxy)ethyl]pyrimidin-4-one
CID 66310117
3-(2-Butoxyethyl)-5-iodopyrimidin-4-one
CID 66310777
5-Iodo-3-(2-propan-2-yloxyethyl)pyrimidin-4-one
CID 66310784
3-[2-(2-Chloroethoxy)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340033
5-Iodo-3-(2-methoxyethyl)-6-methylpyrimidin-4-one
CID 66340222
3-(2-Butoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340650

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one (CID 106455827) is 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one is CCCOCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one?
The InChIKey is VUXAAXSELLTHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O2/c1-2-4-15-5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one has a molecular weight of 342.56 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(2-propoxyethyl)pyrimidin-4-one is sourced from PubChem (CID 106455827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).