5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one

C12H14BrClN2O3 — CID 114583427

IUPAC5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H14BrClN2O3/c13-9-10(14)15-7-16(11(9)17)8-1-3-19-12(5-8)2-4-18-6-12/h7-8H,1-6H2
InChIKeyLSHOXMLJHJEBKA-UHFFFAOYSA-N
MW349.61 g/mol
LogP2.17
Rot. Bonds1

About 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one

5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one (PubChem CID 114583427) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
PubChem CID114583427
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCOC2)C1
InChIInChI=1S/C12H14BrClN2O3/c13-9-10(14)15-7-16(11(9)17)8-1-3-19-12(5-8)2-4-18-6-12/h7-8H,1-6H2
InChIKeyLSHOXMLJHJEBKA-UHFFFAOYSA-N
XLogP2.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one (CID 114583427) is 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1C1CCOC2(CCOC2)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The InChIKey is LSHOXMLJHJEBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c13-9-10(14)15-7-16(11(9)17)8-1-3-19-12(5-8)2-4-18-6-12/h7-8H,1-6H2.
What are the key properties of 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one has a molecular weight of 349.61 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one is sourced from PubChem (CID 114583427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).