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

C12H15N3O2 — CID 97369188

IUPAC[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)c3ccncn3)C[C@H]2O1
InChIInChI=1S/C12H15N3O2/c1-8-4-9-5-15(6-11(9)17-8)12(16)10-2-3-13-7-14-10/h2-3,7-9,11H,4-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeySZLOCFLSWFXGII-WCABBAIRSA-N
MW233.27 g/mol
LogP0.73
Rot. Bonds1

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

[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (PubChem CID 97369188) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
PubChem CID97369188
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)c3ccncn3)C[C@H]2O1
InChIInChI=1S/C12H15N3O2/c1-8-4-9-5-15(6-11(9)17-8)12(16)10-2-3-13-7-14-10/h2-3,7-9,11H,4-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeySZLOCFLSWFXGII-WCABBAIRSA-N
XLogP0.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone (CID 97369188) is [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is C[C@@H]1C[C@H]2CN(C(=O)c3ccncn3)C[C@H]2O1.
What is the InChIKey of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
The InChIKey is SZLOCFLSWFXGII-WCABBAIRSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-4-9-5-15(6-11(9)17-8)12(16)10-2-3-13-7-14-10/h2-3,7-9,11H,4-6H2,1H3/t8-,9+,11-/m1/s1.
What are the key properties of [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone?
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone has a molecular weight of 233.27 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97369188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).