1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F3N5O4 — CID 118744551

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)12-23-10-11-24-13-18(23)4-8-22(9-5-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyNJIPTHOMWVOZLN-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.59
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744551) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744551
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)12-23-10-11-24-13-18(23)4-8-22(9-5-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyNJIPTHOMWVOZLN-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 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744551) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCOCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is NJIPTHOMWVOZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.C2HF3O2/c1-14-16(15(2)25-21-14)12-23-10-11-24-13-18(23)4-8-22(9-5-18)17-19-6-3-7-20-17;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-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 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).