2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane

C28H34N4O2 — CID 90889033

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane
SMILESCC.Cc1nc(Cc2ccc3c(c2)OCO3)nc(Cc2ccccc2)c1C.Cc1nccn1C
InChIInChI=1S/C21H20N2O2.C5H8N2.C2H6/c1-14-15(2)22-21(23-18(14)10-16-6-4-3-5-7-16)12-17-8-9-19-20(11-17)25-13-24-19;1-5-6-3-4-7(5)2;1-2/h3-9,11H,10,12-13H2,1-2H3;3-4H,1-2H3;1-2H3
InChIKeySLPPGUXEQFLJLI-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.76
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane

2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane (PubChem CID 90889033) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane
PubChem CID90889033
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane
SMILESCC.Cc1nc(Cc2ccc3c(c2)OCO3)nc(Cc2ccccc2)c1C.Cc1nccn1C
InChIInChI=1S/C21H20N2O2.C5H8N2.C2H6/c1-14-15(2)22-21(23-18(14)10-16-6-4-3-5-7-16)12-17-8-9-19-20(11-17)25-13-24-19;1-5-6-3-4-7(5)2;1-2/h3-9,11H,10,12-13H2,1-2H3;3-4H,1-2H3;1-2H3
InChIKeySLPPGUXEQFLJLI-UHFFFAOYSA-N
XLogP5.76
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane (CID 90889033) is 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane is CC.Cc1nc(Cc2ccc3c(c2)OCO3)nc(Cc2ccccc2)c1C.Cc1nccn1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane?
The InChIKey is SLPPGUXEQFLJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C5H8N2.C2H6/c1-14-15(2)22-21(23-18(14)10-16-6-4-3-5-7-16)12-17-8-9-19-20(11-17)25-13-24-19;1-5-6-3-4-7(5)2;1-2/h3-9,11H,10,12-13H2,1-2H3;3-4H,1-2H3;1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane?
2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane has a molecular weight of 458.61 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-5,6-dimethylpyrimidine;1,2-dimethylimidazole;ethane is sourced from PubChem (CID 90889033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).