3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one

C11H15IN2O3 — CID 66475160

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC1OCCCO1
InChIInChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(15)14(8)4-3-10-16-5-2-6-17-10/h7,10H,2-6H2,1H3
InChIKeyWGNBIPLYIHHQMB-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.31
Rot. Bonds3

About 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66475160) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66475160
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCC1OCCCO1
InChIInChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(15)14(8)4-3-10-16-5-2-6-17-10/h7,10H,2-6H2,1H3
InChIKeyWGNBIPLYIHHQMB-UHFFFAOYSA-N
XLogP1.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66475160) is 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCC1OCCCO1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is WGNBIPLYIHHQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(15)14(8)4-3-10-16-5-2-6-17-10/h7,10H,2-6H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 350.16 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66475160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).