[(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

C15H17N5O3 — CID 97486137

IUPAC[(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
SMILESCc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)n1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)5-11-4-10-6-20(7-13(10)22-11)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyAYLJOCGHGLUMGE-GMXVVIOVSA-N
MW315.33 g/mol
LogP0.64
Rot. Bonds3

About [(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

[(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 (PubChem CID 97486137) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97486137
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name[(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
SMILESCc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)n1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)5-11-4-10-6-20(7-13(10)22-11)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyAYLJOCGHGLUMGE-GMXVVIOVSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 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
[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97422272
[(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
[(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]-(4-methyl-2-pyridinyl)methanone
CID 97483220
(2S,3aS,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97484024
[(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]-(2-methylpyrazol-3-yl)methanone
CID 97485955

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)n1.
What is the InChIKey of [(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?
The InChIKey is AYLJOCGHGLUMGE-GMXVVIOVSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-18-14(23-19-9)5-11-4-10-6-20(7-13(10)22-11)15(21)12-2-3-16-8-17-12/h2-3,8,10-11,13H,4-7H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 315.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97486137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).