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

C13H17ClN2O3 — CID 114582130

IUPAC6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H17ClN2O3/c14-11-7-12(17)16(9-15-11)10-1-4-19-13(8-10)2-5-18-6-3-13/h7,9-10H,1-6,8H2
InChIKeyQBKIKSSDLUZAIY-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.80
Rot. Bonds1

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

6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114582130) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114582130
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H17ClN2O3/c14-11-7-12(17)16(9-15-11)10-1-4-19-13(8-10)2-5-18-6-3-13/h7,9-10H,1-6,8H2
InChIKeyQBKIKSSDLUZAIY-UHFFFAOYSA-N
XLogP1.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
CID 114582070
5-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 70758803
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-3-amine
CID 79903246
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
5,6-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)benzimidazole
CID 116618591
6-cyclopropyl-3-(oxan-4-yl)pyrimidin-4-one
CID 126857652
2-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1,4,5-trimethylimidazole
CID 154823510
2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole
CID 154820410
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
2-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)azetidin-3-yl]pyridine
CID 70717623

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114582130) is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1cc(Cl)ncn1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is QBKIKSSDLUZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-7-12(17)16(9-15-11)10-1-4-19-13(8-10)2-5-18-6-3-13/h7,9-10H,1-6,8H2.
What are the key properties of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 284.74 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114582130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).