1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone

C14H20N4O2 — CID 124826133

IUPAC1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2[C@@H]1CCN2c1ncccn1
InChIInChI=1S/C14H20N4O2/c1-2-20-10-13(19)17-8-4-12-11(17)5-9-18(12)14-15-6-3-7-16-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyHJZPCQILTJGGRN-NWDGAFQWSA-N
MW276.34 g/mol
LogP0.69
Rot. Bonds4

About 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone

1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone (PubChem CID 124826133) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
PubChem CID124826133
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CC[C@@H]2[C@@H]1CCN2c1ncccn1
InChIInChI=1S/C14H20N4O2/c1-2-20-10-13(19)17-8-4-12-11(17)5-9-18(12)14-15-6-3-7-16-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12+/m0/s1
InChIKeyHJZPCQILTJGGRN-NWDGAFQWSA-N
XLogP0.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone with MolForge

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Related Compounds

1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696
2-ethoxy-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 79544158
(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124794766
2-ethoxy-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125006542
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
1-[(2R)-2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758343
2-ethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)acetamide
CID 60793288
2-ethoxy-1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798598
[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-indol-5-yl)methanone
CID 124802198
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-ethoxyethanone
CID 70735044
2-ethoxy-1-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 97391250

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone (CID 124826133) is 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone is CCOCC(=O)N1CC[C@@H]2[C@@H]1CCN2c1ncccn1.
What is the InChIKey of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone?
The InChIKey is HJZPCQILTJGGRN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-20-10-13(19)17-8-4-12-11(17)5-9-18(12)14-15-6-3-7-16-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone?
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone has a molecular weight of 276.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone is sourced from PubChem (CID 124826133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).