9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane

C19H31N3O — CID 131963146

IUPAC9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)c1cc(N2CCC3(CCOCC3)CC2)nc(C(C)C)n1
InChIInChI=1S/C19H31N3O/c1-14(2)16-13-17(21-18(20-16)15(3)4)22-9-5-19(6-10-22)7-11-23-12-8-19/h13-15H,5-12H2,1-4H3
InChIKeyINBBTQMLFKJERH-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.12
Rot. Bonds3

About 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane

9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 131963146) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID131963146
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)c1cc(N2CCC3(CCOCC3)CC2)nc(C(C)C)n1
InChIInChI=1S/C19H31N3O/c1-14(2)16-13-17(21-18(20-16)15(3)4)22-9-5-19(6-10-22)7-11-23-12-8-19/h13-15H,5-12H2,1-4H3
InChIKeyINBBTQMLFKJERH-UHFFFAOYSA-N
XLogP4.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane (CID 131963146) is 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane is CC(C)c1cc(N2CCC3(CCOCC3)CC2)nc(C(C)C)n1.
What is the InChIKey of 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is INBBTQMLFKJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)16-13-17(21-18(20-16)15(3)4)22-9-5-19(6-10-22)7-11-23-12-8-19/h13-15H,5-12H2,1-4H3.
What are the key properties of 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 317.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-di(propan-2-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 131963146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).