1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155869674

IUPAC1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-23-8-6-20-7-9-24-16-4-5-21(12-15(16)20)17(22)3-2-14-10-18-13-19-11-14;3-2(4,5)1(6)7/h10-11,13,15-16H,2-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyFDMIOUYRVQOXFA-MOGJOVFKSA-N
MW448.44 g/mol
LogP0.99
Rot. Bonds6

About 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid

1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155869674) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155869674
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-23-8-6-20-7-9-24-16-4-5-21(12-15(16)20)17(22)3-2-14-10-18-13-19-11-14;3-2(4,5)1(6)7/h10-11,13,15-16H,2-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyFDMIOUYRVQOXFA-MOGJOVFKSA-N
XLogP0.99
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-pyrimidin-5-yl-N-[(2S)-3,3,3-trifluoro-2-morpholin-4-ylpropyl]propanamide
CID 164637606
3-pyrimidin-5-yl-N-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)propanamide
CID 137977008
1-[4-[2-(Dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869320
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155869392
1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 171693722
4-[4-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 159194919
1-[1-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 161177979
1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682115
4,5-Dimethyl-9-(3-pyrimidin-5-ylpropanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131683776
1-[7-(2-Methylpropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683938
1-[4-[2-(Dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131684122
1-(8-Methyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131684580

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid (CID 155869674) is 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid is COCCN1CCO[C@H]2CCN(C(=O)CCc3cncnc3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDMIOUYRVQOXFA-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-23-8-6-20-7-9-24-16-4-5-21(12-15(16)20)17(22)3-2-14-10-18-13-19-11-14;3-2(4,5)1(6)7/h10-11,13,15-16H,2-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).