8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone

C18H22N6O2 — CID 139580415

IUPAC8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
InChIKeyVLUQXQHQMGCAIZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.52
Rot. Bonds4

About 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580415) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580415
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
InChIKeyVLUQXQHQMGCAIZ-UHFFFAOYSA-N
XLogP1.52
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580415) is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cncnc2)nc1)N1CCC2(CCOCC2)C1.
What is the InChIKey of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is VLUQXQHQMGCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23).
What are the key properties of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone?
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).