5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one

C11H15BrN2O3 — CID 66474956

IUPAC5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC2OCCCO2)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O3/c1-8-10(12)11(15)14(7-13-8)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3
InChIKeyQHZDXTNBEQETEB-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.47
Rot. Bonds3

About 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66474956) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
PubChem CID66474956
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCC2OCCCO2)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O3/c1-8-10(12)11(15)14(7-13-8)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3
InChIKeyQHZDXTNBEQETEB-UHFFFAOYSA-N
XLogP1.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.47
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]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one (CID 66474956) is 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one is Cc1ncn(CCC2OCCCO2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is QHZDXTNBEQETEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-8-10(12)11(15)14(7-13-8)4-3-9-16-5-2-6-17-9/h7,9H,2-6H2,1H3.
What are the key properties of 5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 303.16 g/mol, XLogP of 1.47, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66474956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).