[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

C13H17N3O2 — CID 97369453

IUPAC[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESC[C@H]1C[C@@H]2CCN(C(=O)c3ccncn3)C[C@H]2O1
InChIInChI=1S/C13H17N3O2/c1-9-6-10-3-5-16(7-12(10)18-9)13(17)11-2-4-14-8-15-11/h2,4,8-10,12H,3,5-7H2,1H3/t9-,10-,12+/m0/s1
InChIKeyMLOPPGWFJSWSAF-JBLDHEPKSA-N
MW247.30 g/mol
LogP1.12
Rot. Bonds1

About [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone

[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (PubChem CID 97369453) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-methyl-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-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
PubChem CID97369453
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
SMILESC[C@H]1C[C@@H]2CCN(C(=O)c3ccncn3)C[C@H]2O1
InChIInChI=1S/C13H17N3O2/c1-9-6-10-3-5-16(7-12(10)18-9)13(17)11-2-4-14-8-15-11/h2,4,8-10,12H,3,5-7H2,1H3/t9-,10-,12+/m0/s1
InChIKeyMLOPPGWFJSWSAF-JBLDHEPKSA-N
XLogP1.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-methyl-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-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone (CID 97369453) is [(2S,3aS,7aS)-2-methyl-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-methyl-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-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is C[C@H]1C[C@@H]2CCN(C(=O)c3ccncn3)C[C@H]2O1.
What is the InChIKey of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
The InChIKey is MLOPPGWFJSWSAF-JBLDHEPKSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-6-10-3-5-16(7-12(10)18-9)13(17)11-2-4-14-8-15-11/h2,4,8-10,12H,3,5-7H2,1H3/t9-,10-,12+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone?
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone has a molecular weight of 247.30 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).