7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H22F3N3O4S — CID 155838224

IUPAC7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2cccs2)nc1
InChIInChI=1S/C17H21N3O2S.C2HF3O2/c1-3-14(23-10-1)11-20-8-9-21-16-13(4-5-15(16)20)12-22-17-18-6-2-7-19-17;3-2(4,5)1(6)7/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2;(H,6,7)
InChIKeyWIVZIOJHFCFKFZ-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.23
Rot. Bonds5

About 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155838224) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155838224
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2cccs2)nc1
InChIInChI=1S/C17H21N3O2S.C2HF3O2/c1-3-14(23-10-1)11-20-8-9-21-16-13(4-5-15(16)20)12-22-17-18-6-2-7-19-17;3-2(4,5)1(6)7/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2;(H,6,7)
InChIKeyWIVZIOJHFCFKFZ-UHFFFAOYSA-N
XLogP3.23
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155838224) is 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCC2CCC3C2OCCN3Cc2cccs2)nc1.
What is the InChIKey of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is WIVZIOJHFCFKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.C2HF3O2/c1-3-14(23-10-1)11-20-8-9-21-16-13(4-5-15(16)20)12-22-17-18-6-2-7-19-17;3-2(4,5)1(6)7/h1-3,6-7,10,13,15-16H,4-5,8-9,11-12H2;(H,6,7).
What are the key properties of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 445.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).