4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F3N5O4 — CID 118743439

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17;3-2(4,5)1(6)7/h4,6-7H,3,5,8-13H2,1-2H3;(H,6,7)
InChIKeyJEGJYGYWWQZRBS-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.59
Rot. Bonds3

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743439) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743439
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17;3-2(4,5)1(6)7/h4,6-7H,3,5,8-13H2,1-2H3;(H,6,7)
InChIKeyJEGJYGYWWQZRBS-UHFFFAOYSA-N
XLogP2.59
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743439) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is JEGJYGYWWQZRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)11-22-9-10-24-18(12-22)5-3-8-23(13-18)17-19-6-4-7-20-17;3-2(4,5)1(6)7/h4,6-7H,3,5,8-13H2,1-2H3;(H,6,7).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).