2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 127021386

IUPAC2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)13(20)10-22-12-5-4-11-14(12)21-9-8-19(11)15-16-6-3-7-17-15;3-2(4,5)1(6)7/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyJWNIHEVPNKKKSH-UHQOWUJDSA-N
MW420.39 g/mol
LogP0.95
Rot. Bonds4

About 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127021386) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127021386
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)13(20)10-22-12-5-4-11-14(12)21-9-8-19(11)15-16-6-3-7-17-15;3-2(4,5)1(6)7/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyJWNIHEVPNKKKSH-UHQOWUJDSA-N
XLogP0.95
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127021386) is 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWNIHEVPNKKKSH-UHQOWUJDSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-18(2)13(20)10-22-12-5-4-11-14(12)21-9-8-19(11)15-16-6-3-7-17-15;3-2(4,5)1(6)7/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3;(H,6,7)/t11-,12+,14+;/m0./s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).