8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

C13H14N4O3 — CID 138380182

IUPAC8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OCC2(CCN(c3ncnc4cc[nH]c34)CC2)O1
InChIInChI=1S/C13H14N4O3/c18-12-19-7-13(20-12)2-5-17(6-3-13)11-10-9(1-4-14-10)15-8-16-11/h1,4,8,14H,2-3,5-7H2
InChIKeyIQCPGXSQVQVBCX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.46
Rot. Bonds1

About 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one (PubChem CID 138380182) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
PubChem CID138380182
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OCC2(CCN(c3ncnc4cc[nH]c34)CC2)O1
InChIInChI=1S/C13H14N4O3/c18-12-19-7-13(20-12)2-5-17(6-3-13)11-10-9(1-4-14-10)15-8-16-11/h1,4,8,14H,2-3,5-7H2
InChIKeyIQCPGXSQVQVBCX-UHFFFAOYSA-N
XLogP1.46
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one (CID 138380182) is 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one is O=C1OCC2(CCN(c3ncnc4cc[nH]c34)CC2)O1.
What is the InChIKey of 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is IQCPGXSQVQVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12-19-7-13(20-12)2-5-17(6-3-13)11-10-9(1-4-14-10)15-8-16-11/h1,4,8,14H,2-3,5-7H2.
What are the key properties of 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 138380182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).