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

C13H18ClN3O3 — CID 114582568

IUPAC5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCOCC3)C2)c1=O
InChIInChI=1S/C13H18ClN3O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,15H2
InChIKeySDTAOGOZGGBOND-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.38
Rot. Bonds1

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

5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114582568) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114582568
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCOCC3)C2)c1=O
InChIInChI=1S/C13H18ClN3O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,15H2
InChIKeySDTAOGOZGGBOND-UHFFFAOYSA-N
XLogP1.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114582568) is 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is Nc1c(Cl)ncn(C2CCOC3(CCOCC3)C2)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is SDTAOGOZGGBOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7,15H2.
What are the key properties of 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 299.76 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114582568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).