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

C19H20F6N4O5S — CID 127023031

IUPAC(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS.2C2HF3O2/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12;2*3-2(4,5)1(6)7/h1-4,7,11,13-14H,5-6,8-10H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyIQSUXWCZBWOOFA-BQFBZIMZSA-N
MW530.45 g/mol
LogP2.89
Rot. Bonds3

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

(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023031) has the molecular formula C19H20F6N4O5S and a molecular weight of 530.45 g/mol. Its IUPAC name is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023031
Molecular FormulaC19H20F6N4O5S
Molecular Weight530.45 g/mol
Exact Mass530.11
IUPAC Name(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS.2C2HF3O2/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12;2*3-2(4,5)1(6)7/h1-4,7,11,13-14H,5-6,8-10H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyIQSUXWCZBWOOFA-BQFBZIMZSA-N
XLogP2.89
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377520
4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 97510745
8-Pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742938
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746946
8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747085
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023305
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155824010
11-Pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824582
3-(4-Morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155827817
2-Pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828411
(4aR,7aS)-4-pyrimidin-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155829068

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023031) is (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4ccsc4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IQSUXWCZBWOOFA-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H18N4OS.2C2HF3O2/c1-3-16-15(17-4-1)19-5-6-20-14-10-18(9-13(14)19)8-12-2-7-21-11-12;2*3-2(4,5)1(6)7/h1-4,7,11,13-14H,5-6,8-10H2;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).