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

C10H13IN2O3 — CID 66474958

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCC1OCCCO1
InChIInChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)14)3-2-9-15-4-1-5-16-9/h6-7,9H,1-5H2
InChIKeyHXODNYVIJQKPAL-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.00
Rot. Bonds3

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

3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66474958) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one
PubChem CID66474958
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCC1OCCCO1
InChIInChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)14)3-2-9-15-4-1-5-16-9/h6-7,9H,1-5H2
InChIKeyHXODNYVIJQKPAL-UHFFFAOYSA-N
XLogP1.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.00
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-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one (CID 66474958) is 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCC1OCCCO1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is HXODNYVIJQKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)14)3-2-9-15-4-1-5-16-9/h6-7,9H,1-5H2.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 336.13 g/mol, XLogP of 1.00, 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-iodopyrimidin-4-one is sourced from PubChem (CID 66474958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).