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

C14H19F3N4O — CID 95043419

IUPAC1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H19F3N4O/c1-20-8-9-22-10-13(20)3-6-21(7-4-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3
InChIKeyIHEUABBVWVVHNQ-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.80
Rot. Bonds1

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

1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 95043419) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID95043419
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H19F3N4O/c1-20-8-9-22-10-13(20)3-6-21(7-4-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3
InChIKeyIHEUABBVWVVHNQ-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 95043419) is 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is CN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is IHEUABBVWVVHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-20-8-9-22-10-13(20)3-6-21(7-4-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3.
What are the key properties of 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 316.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 95043419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).