5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one

C12H16ClN3O2 — CID 114582739

IUPAC5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCC3)C2)c1=O
InChIInChI=1S/C12H16ClN3O2/c13-10-9(14)11(17)16(7-15-10)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6,14H2
InChIKeyWQZZGESMHZGPQI-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.75
Rot. Bonds1

About 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one

5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one (PubChem CID 114582739) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
PubChem CID114582739
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(C2CCOC3(CCC3)C2)c1=O
InChIInChI=1S/C12H16ClN3O2/c13-10-9(14)11(17)16(7-15-10)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6,14H2
InChIKeyWQZZGESMHZGPQI-UHFFFAOYSA-N
XLogP1.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one (CID 114582739) is 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one is Nc1c(Cl)ncn(C2CCOC3(CCC3)C2)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
The InChIKey is WQZZGESMHZGPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-9(14)11(17)16(7-15-10)8-2-5-18-12(6-8)3-1-4-12/h7-8H,1-6,14H2.
What are the key properties of 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one?
5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one has a molecular weight of 269.73 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 114582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).