1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone

C17H19N5O — CID 97457942

IUPAC1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C17H19N5O/c23-16(8-15-4-1-2-5-18-15)21-9-13-11-22(12-14(13)10-21)17-19-6-3-7-20-17/h1-7,13-14H,8-12H2/t13-,14+
InChIKeyPZZCXIBAAUTHJV-OKILXGFUSA-N
MW309.37 g/mol
LogP1.01
Rot. Bonds3

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

1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone (PubChem CID 97457942) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
PubChem CID97457942
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C17H19N5O/c23-16(8-15-4-1-2-5-18-15)21-9-13-11-22(12-14(13)10-21)17-19-6-3-7-20-17/h1-7,13-14H,8-12H2/t13-,14+
InChIKeyPZZCXIBAAUTHJV-OKILXGFUSA-N
XLogP1.01
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
1-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-2-ylethanone
CID 131687605
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
1-(3-amino-5-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 79993365
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97377099
1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-pyridin-2-ylethanone
CID 172663529

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone (CID 97457942) is 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The InChIKey is PZZCXIBAAUTHJV-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19N5O/c23-16(8-15-4-1-2-5-18-15)21-9-13-11-22(12-14(13)10-21)17-19-6-3-7-20-17/h1-7,13-14H,8-12H2/t13-,14+.
What are the key properties of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone has a molecular weight of 309.37 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97457942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).