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

C13H16BrClN2O3 — CID 114583424

IUPAC5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16BrClN2O3/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
InChIKeyIXUKKLQDTDRBMS-UHFFFAOYSA-N
MW363.64 g/mol
LogP2.56
Rot. Bonds1

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

5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114583424) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114583424
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16BrClN2O3/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
InChIKeyIXUKKLQDTDRBMS-UHFFFAOYSA-N
XLogP2.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-6-chloro-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604410
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
CID 114581703
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-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582998
5-Bromo-6-chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583422
5-Bromo-6-chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 114583427
5-Bromo-6-chloro-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583519
5-Bromo-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
CID 114583594
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
CID 114583851
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-methoxypyrimidin-4-one
CID 114585210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114583424) is 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is IXUKKLQDTDRBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/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-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 363.64 g/mol, XLogP of 2.56, 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-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114583424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).