(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C15H17F3N6O3S — CID 127022982

IUPAC(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4csnn4)C[C@H]32)nc1
InChIInChI=1S/C13H16N6OS.C2HF3O2/c1-2-14-13(15-3-1)19-4-5-20-12-8-18(7-11(12)19)6-10-9-21-17-16-10;3-2(4,5)1(6)7/h1-3,9,11-12H,4-8H2;(H,6,7)/t11-,12+;/m1./s1
InChIKeySCWKNJFSGJRFPJ-LYCTWNKOSA-N
MW418.40 g/mol
LogP1.05
Rot. Bonds3

About (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127022982) has the molecular formula C15H17F3N6O3S and a molecular weight of 418.40 g/mol. Its IUPAC name is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127022982
Molecular FormulaC15H17F3N6O3S
Molecular Weight418.40 g/mol
Exact Mass418.10
IUPAC Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4csnn4)C[C@H]32)nc1
InChIInChI=1S/C13H16N6OS.C2HF3O2/c1-2-14-13(15-3-1)19-4-5-20-12-8-18(7-11(12)19)6-10-9-21-17-16-10;3-2(4,5)1(6)7/h1-3,9,11-12H,4-8H2;(H,6,7)/t11-,12+;/m1./s1
InChIKeySCWKNJFSGJRFPJ-LYCTWNKOSA-N
XLogP1.05
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127022982) is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4csnn4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is SCWKNJFSGJRFPJ-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H16N6OS.C2HF3O2/c1-2-14-13(15-3-1)19-4-5-20-12-8-18(7-11(12)19)6-10-9-21-17-16-10;3-2(4,5)1(6)7/h1-3,9,11-12H,4-8H2;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 418.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiadiazol-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).