(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O6 — CID 127021841

IUPAC(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCO[C@@H]3CC(COCc4cccnc4)C[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.2C2HF3O2/c1-14-9-21-19(22-10-14)23-5-6-25-18-8-16(7-17(18)23)13-24-12-15-3-2-4-20-11-15;2*3-2(4,5)1(6)7/h2-4,9-11,16-18H,5-8,12-13H2,1H3;2*(H,6,7)/t16?,17-,18-;;/m1../s1
InChIKeyFJSBKXAVPIREOB-ZNZVEKATSA-N
MW568.47 g/mol
LogP3.65
Rot. Bonds5

About (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021841) has the molecular formula C23H26F6N4O6 and a molecular weight of 568.47 g/mol. Its IUPAC name is (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021841
Molecular FormulaC23H26F6N4O6
Molecular Weight568.47 g/mol
Exact Mass568.18
IUPAC Name(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCO[C@@H]3CC(COCc4cccnc4)C[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.2C2HF3O2/c1-14-9-21-19(22-10-14)23-5-6-25-18-8-16(7-17(18)23)13-24-12-15-3-2-4-20-11-15;2*3-2(4,5)1(6)7/h2-4,9-11,16-18H,5-8,12-13H2,1H3;2*(H,6,7)/t16?,17-,18-;;/m1../s1
InChIKeyFJSBKXAVPIREOB-ZNZVEKATSA-N
XLogP3.65
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4aS,6R,7aS)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-4-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403829
(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 97403816
(3,3-difluorocyclobutyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691721
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
(3aS,5S,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155859577
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
(4aS,6S,7aR)-6-(pyridin-3-ylmethoxymethyl)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403810
(6-chloro-2-pyridinyl)-[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131691714
[6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 131646974
N-[[4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 155842460
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127021841) is (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCO[C@@H]3CC(COCc4cccnc4)C[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FJSBKXAVPIREOB-ZNZVEKATSA-N. The full InChI is InChI=1S/C19H24N4O2.2C2HF3O2/c1-14-9-21-19(22-10-14)23-5-6-25-18-8-16(7-17(18)23)13-24-12-15-3-2-4-20-11-15;2*3-2(4,5)1(6)7/h2-4,9-11,16-18H,5-8,12-13H2,1H3;2*(H,6,7)/t16?,17-,18-;;/m1../s1.
What are the key properties of (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).