[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone

C18H20N4O3 — CID 97422661

IUPAC[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C18H20N4O3/c23-17(16-20-8-3-9-21-16)22-10-5-14-18(12-22,6-11-24-14)13-25-15-4-1-2-7-19-15/h1-4,7-9,14H,5-6,10-13H2/t14-,18+/m1/s1
InChIKeyHEFACKCLGNRGAX-KDOFPFPSSA-N
MW340.38 g/mol
LogP1.57
Rot. Bonds4

About [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone

[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone (PubChem CID 97422661) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
PubChem CID97422661
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1
InChIInChI=1S/C18H20N4O3/c23-17(16-20-8-3-9-21-16)22-10-5-14-18(12-22,6-11-24-14)13-25-15-4-1-2-7-19-15/h1-4,7-9,14H,5-6,10-13H2/t14-,18+/m1/s1
InChIKeyHEFACKCLGNRGAX-KDOFPFPSSA-N
XLogP1.57
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone (CID 97422661) is [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CC[C@H]2OCC[C@@]2(COc2ccccn2)C1.
What is the InChIKey of [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
The InChIKey is HEFACKCLGNRGAX-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(16-20-8-3-9-21-16)22-10-5-14-18(12-22,6-11-24-14)13-25-15-4-1-2-7-19-15/h1-4,7-9,14H,5-6,10-13H2/t14-,18+/m1/s1.
What are the key properties of [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone?
[(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-(pyridin-2-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97422661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).