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

C16H17N5O — CID 97377099

IUPAC[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H17N5O/c22-15(12-2-6-17-7-3-12)20-8-13-10-21(11-14(13)9-20)16-18-4-1-5-19-16/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
InChIKeyPEDBHBHVYANGNX-KBPBESRZSA-N
MW295.35 g/mol
LogP1.08
Rot. Bonds2

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

[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone (PubChem CID 97377099) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
PubChem CID97377099
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H17N5O/c22-15(12-2-6-17-7-3-12)20-8-13-10-21(11-14(13)9-20)16-18-4-1-5-19-16/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
InChIKeyPEDBHBHVYANGNX-KBPBESRZSA-N
XLogP1.08
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

pyridin-4-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 131646904
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
furan-3-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829218
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
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
[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 146080091
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
(3aS,6aR)-N-propan-2-yl-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97457974

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone (CID 97377099) is [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The InChIKey is PEDBHBHVYANGNX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17N5O/c22-15(12-2-6-17-7-3-12)20-8-13-10-21(11-14(13)9-20)16-18-4-1-5-19-16/h1-7,13-14H,8-11H2/t13-,14-/m0/s1.
What are the key properties of [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
[(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone has a molecular weight of 295.35 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 97377099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).