5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one

C13H16Cl2N2O3 — CID 114582998

IUPAC5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-10-11(15)16-8-17(12(10)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2
InChIKeyBSMWNTLSSOQWGA-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.45
Rot. Bonds1

About 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one

5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114582998) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114582998
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-10-11(15)16-8-17(12(10)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2
InChIKeyBSMWNTLSSOQWGA-UHFFFAOYSA-N
XLogP2.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-Dichloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604317
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
CID 114581703
6-Chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582128
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582130
5-Amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582568
5,6-Dichloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582996
5,6-Dichloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583090
5,6-Dichloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
CID 114583167
5,6-Dichloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 114583245
5-Bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583424
6-Chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583849
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
CID 114583851

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114582998) is 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is BSMWNTLSSOQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-10-11(15)16-8-17(12(10)18)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2.
What are the key properties of 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 319.19 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114582998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).