(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)

C19H20F6N4O5S — CID 155824010

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cccs4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS.2C2HF3O2/c1-3-12(21-8-1)9-18-10-13-14(11-18)20-7-6-19(13)15-16-4-2-5-17-15;2*3-2(4,5)1(6)7/h1-5,8,13-14H,6-7,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyOFHJBTGFUFEOFB-BQFBZIMZSA-N
MW530.45 g/mol
LogP2.89
Rot. Bonds3

About (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)

(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) (PubChem CID 155824010) 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-2-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-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824010
Molecular FormulaC19H20F6N4O5S
Molecular Weight530.45 g/mol
Exact Mass530.11
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cccs4)C[C@H]32)nc1
InChIInChI=1S/C15H18N4OS.2C2HF3O2/c1-3-12(21-8-1)9-18-10-13-14(11-18)20-7-6-19(13)15-16-4-2-5-17-15;2*3-2(4,5)1(6)7/h1-5,8,13-14H,6-7,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyOFHJBTGFUFEOFB-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

Analyze (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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cccs4)C[C@H]32)nc1.
What is the InChIKey of (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)?
The InChIKey is OFHJBTGFUFEOFB-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H18N4OS.2C2HF3O2/c1-3-12(21-8-1)9-18-10-13-14(11-18)20-7-6-19(13)15-16-4-2-5-17-15;2*3-2(4,5)1(6)7/h1-5,8,13-14H,6-7,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (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)?
(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) 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-2-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 155824010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).