[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone

C15H17N5O3 — CID 97482549

IUPAC[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4ccncn4)C[C@H]23)n1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)4-10-7-22-13-6-20(5-11(10)13)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13-/m1/s1
InChIKeyADUWHIXGMCMGJX-NQBHXWOUSA-N
MW315.33 g/mol
LogP0.50
Rot. Bonds3

About [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone

[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 97482549) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
PubChem CID97482549
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESCc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4ccncn4)C[C@H]23)n1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)4-10-7-22-13-6-20(5-11(10)13)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13-/m1/s1
InChIKeyADUWHIXGMCMGJX-NQBHXWOUSA-N
XLogP0.50
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97369188
[2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 118739271
[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369808
[(2R,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97392561
[(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97408276
[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 97422187
[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 97422188
[(2R,3aS,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97486136
[(2S,3aS,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97486137
[(2S,3aR,6aR)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 124799635
[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
CID 124805702
[(2S,3aR,7aR)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 124806995

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (CID 97482549) is [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is Cc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4ccncn4)C[C@H]23)n1.
What is the InChIKey of [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is ADUWHIXGMCMGJX-NQBHXWOUSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)4-10-7-22-13-6-20(5-11(10)13)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13-/m1/s1.
What are the key properties of [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
[(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 315.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97482549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).