5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine

C31H32N2O4 — CID 122543818

IUPAC5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine
SMILESCC[C@H]1O[C@@H](c2cnc(OCc3ccccc3)nc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-2-27-29(34-20-23-12-6-3-7-13-23)30(35-21-24-14-8-4-9-15-24)28(37-27)26-18-32-31(33-19-26)36-22-25-16-10-5-11-17-25/h3-19,27-30H,2,20-22H2,1H3/t27-,28+,29?,30-/m1/s1
InChIKeyFATKFOOIQQSLFW-LKDZJTDUSA-N
MW496.61 g/mol
LogP6.08
Rot. Bonds11

About 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine

5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine (PubChem CID 122543818) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine
PubChem CID122543818
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine
SMILESCC[C@H]1O[C@@H](c2cnc(OCc3ccccc3)nc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-2-27-29(34-20-23-12-6-3-7-13-23)30(35-21-24-14-8-4-9-15-24)28(37-27)26-18-32-31(33-19-26)36-22-25-16-10-5-11-17-25/h3-19,27-30H,2,20-22H2,1H3/t27-,28+,29?,30-/m1/s1
InChIKeyFATKFOOIQQSLFW-LKDZJTDUSA-N
XLogP6.08
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The IUPAC name of 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine (CID 122543818) is 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine.
What is the SMILES notation for 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The canonical SMILES for 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine is CC[C@H]1O[C@@H](c2cnc(OCc3ccccc3)nc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The InChIKey is FATKFOOIQQSLFW-LKDZJTDUSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-2-27-29(34-20-23-12-6-3-7-13-23)30(35-21-24-14-8-4-9-15-24)28(37-27)26-18-32-31(33-19-26)36-22-25-16-10-5-11-17-25/h3-19,27-30H,2,20-22H2,1H3/t27-,28+,29?,30-/m1/s1.
What are the key properties of 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine?
5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine has a molecular weight of 496.61 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxypyrimidine is sourced from PubChem (CID 122543818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).