(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H22N4O2 — CID 97461276

IUPAC(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-8-19-14(4-1)12-23-13-15-5-6-16-17(24-15)7-11-22(16)18-20-9-3-10-21-18/h1-4,8-10,15-17H,5-7,11-13H2/t15-,16+,17+/m1/s1
InChIKeyODYAYDOSCBAXOT-IKGGRYGDSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds5

About (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461276) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461276
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-8-19-14(4-1)12-23-13-15-5-6-16-17(24-15)7-11-22(16)18-20-9-3-10-21-18/h1-4,8-10,15-17H,5-7,11-13H2/t15-,16+,17+/m1/s1
InChIKeyODYAYDOSCBAXOT-IKGGRYGDSA-N
XLogP2.21
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461276) is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)nc1.
What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ODYAYDOSCBAXOT-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-8-19-14(4-1)12-23-13-15-5-6-16-17(24-15)7-11-22(16)18-20-9-3-10-21-18/h1-4,8-10,15-17H,5-7,11-13H2/t15-,16+,17+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 326.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).