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

C19H22F3N3O4S — CID 155837648

IUPAC7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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(OCC2CCC3C2OCCN3Cc2ccsc2)nc1
InChIInChI=1S/C17H21N3O2S.C2HF3O2/c1-5-18-17(19-6-1)22-11-14-2-3-15-16(14)21-8-7-20(15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h1,4-6,9,12,14-16H,2-3,7-8,10-11H2;(H,6,7)
InChIKeyDQRPFEZNJVDNQP-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.23
Rot. Bonds5

About 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155837648) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155837648
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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(OCC2CCC3C2OCCN3Cc2ccsc2)nc1
InChIInChI=1S/C17H21N3O2S.C2HF3O2/c1-5-18-17(19-6-1)22-11-14-2-3-15-16(14)21-8-7-20(15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h1,4-6,9,12,14-16H,2-3,7-8,10-11H2;(H,6,7)
InChIKeyDQRPFEZNJVDNQP-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-3-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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Related Compounds

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
(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
N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829345
N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833612
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
N-[[4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155841563
4-[(5-methylthiophen-2-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155845849
N-[2-[(3aS,7aR)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847462
7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155847749
N-[[(1R,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848379
N-[[(1S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848433
4-Pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155856763

Frequently Asked Questions

What is the IUPAC name of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155837648) is 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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-3-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-3-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(OCC2CCC3C2OCCN3Cc2ccsc2)nc1.
What is the InChIKey of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is DQRPFEZNJVDNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.C2HF3O2/c1-5-18-17(19-6-1)22-11-14-2-3-15-16(14)21-8-7-20(15)10-13-4-9-23-12-13;3-2(4,5)1(6)7/h1,4-6,9,12,14-16H,2-3,7-8,10-11H2;(H,6,7).
What are the key properties of 7-(pyrimidin-2-yloxymethyl)-4-(thiophen-3-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-3-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-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).