2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid

C15H19F3N4O4 — CID 155828997

IUPAC2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-19-9-12(18)16-5-10-7-17(8-11(10)6-16)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7)
InChIKeyKMQTVRQMCLCTBY-UHFFFAOYSA-N
MW376.34 g/mol
LogP0.65
Rot. Bonds3

About 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828997) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155828997
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-19-9-12(18)16-5-10-7-17(8-11(10)6-16)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7)
InChIKeyKMQTVRQMCLCTBY-UHFFFAOYSA-N
XLogP0.65
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;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

Related Compounds

(3aR,6aS)-5-(2-methoxyethyl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507505
2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
(3aR,6aS)-2-pyrimidin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022063
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 127023432
(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023584
1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one
CID 97457965
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
CID 154851043
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430
(3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824921
2-[[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825590
2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155827660
2-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155831804

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155828997) is 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC2CN(c3ncccn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KMQTVRQMCLCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2.C2HF3O2/c1-19-9-12(18)16-5-10-7-17(8-11(10)6-16)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 376.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).