9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C17H28N4O2 — CID 72881762

IUPAC9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCC(C)Nc1ncc(CN2CCC3(CC2)OCCCC3O)cn1
InChIInChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)
InChIKeyYXLGTYMUJVGPMD-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.80
Rot. Bonds4

About 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 72881762) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID72881762
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCC(C)Nc1ncc(CN2CCC3(CC2)OCCCC3O)cn1
InChIInChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)
InChIKeyYXLGTYMUJVGPMD-UHFFFAOYSA-N
XLogP1.80
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 72881762) is 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is CC(C)Nc1ncc(CN2CCC3(CC2)OCCCC3O)cn1.
What is the InChIKey of 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is YXLGTYMUJVGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20).
What are the key properties of 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 320.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 72881762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).