4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

C18H26F3N5O — CID 138378351

IUPAC4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCN1CCOC2(CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)CC2)C1
InChIInChI=1S/C18H26F3N5O/c1-24-10-11-27-17(13-24)4-8-25(9-5-17)15-12-14(18(19,20)21)22-16(23-15)26-6-2-3-7-26/h12H,2-11,13H2,1H3
InChIKeyPCENSWLMQGLUSP-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.40
Rot. Bonds2

About 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 138378351) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID138378351
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCN1CCOC2(CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)CC2)C1
InChIInChI=1S/C18H26F3N5O/c1-24-10-11-27-17(13-24)4-8-25(9-5-17)15-12-14(18(19,20)21)22-16(23-15)26-6-2-3-7-26/h12H,2-11,13H2,1H3
InChIKeyPCENSWLMQGLUSP-UHFFFAOYSA-N
XLogP2.40
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 138378351) is 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is CN1CCOC2(CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)CC2)C1.
What is the InChIKey of 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is PCENSWLMQGLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-24-10-11-27-17(13-24)4-8-25(9-5-17)15-12-14(18(19,20)21)22-16(23-15)26-6-2-3-7-26/h12H,2-11,13H2,1H3.
What are the key properties of 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane?
4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 385.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 138378351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).