5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine

C37H36N2O5 — CID 123836469

IUPAC5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine
SMILESc1ccc(COCC2OC(c3cnc(OCc4ccccc4)nc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C37H36N2O5/c1-5-13-28(14-6-1)23-40-27-33-35(41-24-29-15-7-2-8-16-29)36(42-25-30-17-9-3-10-18-30)34(44-33)32-21-38-37(39-22-32)43-26-31-19-11-4-12-20-31/h1-22,33-36H,23-27H2
InChIKeyFJYQAMIZPNHFMU-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.88
Rot. Bonds14

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

5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine (PubChem CID 123836469) has the molecular formula C37H36N2O5 and a molecular weight of 588.70 g/mol. Its IUPAC name is 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine
PubChem CID123836469
Molecular FormulaC37H36N2O5
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Name5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine
SMILESc1ccc(COCC2OC(c3cnc(OCc4ccccc4)nc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C37H36N2O5/c1-5-13-28(14-6-1)23-40-27-33-35(41-24-29-15-7-2-8-16-29)36(42-25-30-17-9-3-10-18-30)34(44-33)32-21-38-37(39-22-32)43-26-31-19-11-4-12-20-31/h1-22,33-36H,23-27H2
InChIKeyFJYQAMIZPNHFMU-UHFFFAOYSA-N
XLogP6.88
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The IUPAC name of 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine (CID 123836469) is 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine.
What is the SMILES notation for 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The canonical SMILES for 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine is c1ccc(COCC2OC(c3cnc(OCc4ccccc4)nc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine?
The InChIKey is FJYQAMIZPNHFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O5/c1-5-13-28(14-6-1)23-40-27-33-35(41-24-29-15-7-2-8-16-29)36(42-25-30-17-9-3-10-18-30)34(44-33)32-21-38-37(39-22-32)43-26-31-19-11-4-12-20-31/h1-22,33-36H,23-27H2.
What are the key properties of 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine?
5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine has a molecular weight of 588.70 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylmethoxypyrimidine is sourced from PubChem (CID 123836469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).