5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one

C13H16Cl2N2O2 — CID 114583245

IUPAC5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H16Cl2N2O2/c14-10-11(15)16-8-17(12(10)18)9-3-6-19-13(7-9)4-1-2-5-13/h8-9H,1-7H2
InChIKeyFPKVGAMFNBCDPU-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.21
Rot. Bonds1

About 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one

5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one (PubChem CID 114583245) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
PubChem CID114583245
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H16Cl2N2O2/c14-10-11(15)16-8-17(12(10)18)9-3-6-19-13(7-9)4-1-2-5-13/h8-9H,1-7H2
InChIKeyFPKVGAMFNBCDPU-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one (CID 114583245) is 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1C1CCOC2(CCCC2)C1.
What is the InChIKey of 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
The InChIKey is FPKVGAMFNBCDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c14-10-11(15)16-8-17(12(10)18)9-3-6-19-13(7-9)4-1-2-5-13/h8-9H,1-7H2.
What are the key properties of 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one?
5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one has a molecular weight of 303.19 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one is sourced from PubChem (CID 114583245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).