[(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

C15H17N5O3 — CID 97369808

IUPAC[(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
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)no1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(19-23-9)12-6-10-3-5-20(7-13(10)22-12)15(21)11-2-4-16-8-17-11/h2,4,8,10,12-13H,3,5-7H2,1H3/t10-,12-,13+/m0/s1
InChIKeyDOKYWSUIHOXKMI-WCFLWFBJSA-N
MW315.33 g/mol
LogP1.16
Rot. Bonds2

About [(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

[(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 (PubChem CID 97369808) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97369808
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name[(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
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)no1
InChIInChI=1S/C15H17N5O3/c1-9-18-14(19-23-9)12-6-10-3-5-20(7-13(10)22-12)15(21)11-2-4-16-8-17-11/h2,4,8,10,12-13H,3,5-7H2,1H3/t10-,12-,13+/m0/s1
InChIKeyDOKYWSUIHOXKMI-WCFLWFBJSA-N
XLogP1.16
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97367286
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97369188
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97369347
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369453
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369659
[2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone
CID 118739271
[(3S)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 164641251
4-[4-[3-[(3,3-Difluorocyclobutyl)methyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]morpholine
CID 167911274
[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
CID 97419416
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
CID 97419448
[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
CID 97419651
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-4-ylmethanone
CID 97419679

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc([C@@H]2C[C@@H]3CCN(C(=O)c4ccncn4)C[C@H]3O2)no1.
What is the InChIKey of [(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?
The InChIKey is DOKYWSUIHOXKMI-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-18-14(19-23-9)12-6-10-3-5-20(7-13(10)22-12)15(21)11-2-4-16-8-17-11/h2,4,8,10,12-13H,3,5-7H2,1H3/t10-,12-,13+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 315.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97369808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).