4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

C13H17F3N4O — CID 134394865

IUPAC4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFC(F)(F)c1ccnc(N2CCOC3(CCNCC3)C2)n1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)10-1-4-18-11(19-10)20-7-8-21-12(9-20)2-5-17-6-3-12/h1,4,17H,2-3,5-9H2
InChIKeyRPTUBQFYLHGHKJ-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.45
Rot. Bonds1

About 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 134394865) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID134394865
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFC(F)(F)c1ccnc(N2CCOC3(CCNCC3)C2)n1
InChIInChI=1S/C13H17F3N4O/c14-13(15,16)10-1-4-18-11(19-10)20-7-8-21-12(9-20)2-5-17-6-3-12/h1,4,17H,2-3,5-9H2
InChIKeyRPTUBQFYLHGHKJ-UHFFFAOYSA-N
XLogP1.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 134394865) is 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is FC(F)(F)c1ccnc(N2CCOC3(CCNCC3)C2)n1.
What is the InChIKey of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is RPTUBQFYLHGHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c14-13(15,16)10-1-4-18-11(19-10)20-7-8-21-12(9-20)2-5-17-6-3-12/h1,4,17H,2-3,5-9H2.
What are the key properties of 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 302.30 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 134394865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).