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

C10H13BrN2O3 — CID 66474955

IUPAC5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCC1OCCCO1
InChIInChI=1S/C10H13BrN2O3/c11-8-6-12-7-13(10(8)14)3-2-9-15-4-1-5-16-9/h6-7,9H,1-5H2
InChIKeyISHZYVKHCTZDBI-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.16
Rot. Bonds3

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

5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one (PubChem CID 66474955) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one
PubChem CID66474955
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCC1OCCCO1
InChIInChI=1S/C10H13BrN2O3/c11-8-6-12-7-13(10(8)14)3-2-9-15-4-1-5-16-9/h6-7,9H,1-5H2
InChIKeyISHZYVKHCTZDBI-UHFFFAOYSA-N
XLogP1.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one (CID 66474955) is 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCC1OCCCO1.
What is the InChIKey of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is ISHZYVKHCTZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/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 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 289.13 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66474955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).