5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one

C12H14BrClN2O2 — CID 114583594

IUPAC5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCC2)C1
InChIInChI=1S/C12H14BrClN2O2/c13-9-10(14)15-7-16(11(9)17)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6H2
InChIKeyDOGCIGWZSZLRAZ-UHFFFAOYSA-N
MW333.61 g/mol
LogP2.93
Rot. Bonds1

About 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one

5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one (PubChem CID 114583594) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
PubChem CID114583594
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCC2)C1
InChIInChI=1S/C12H14BrClN2O2/c13-9-10(14)15-7-16(11(9)17)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6H2
InChIKeyDOGCIGWZSZLRAZ-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one (CID 114583594) is 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1C1CCOC2(CCC2)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The InChIKey is DOGCIGWZSZLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O2/c13-9-10(14)15-7-16(11(9)17)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6H2.
What are the key properties of 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one has a molecular weight of 333.61 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 114583594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).