carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole

C33H35N5O4 — CID 161352049

About carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole

carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole (PubChem CID 161352049) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole.

Molecular Properties

• Compound Name: carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole
• PubChem CID: 161352049
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole
• SMILES: CCC(CC)Cc1nc2ccc(OCc3ccc(C)cn3)cc2n1Cc1cccc(-c2cnc(OC)nc2)c1.O=C=O
• InChI: InChI=1S/C32H35N5O2.CO2/c1-5-23(6-2)15-31-36-29-13-12-28(39-21-27-11-10-22(3)17-33-27)16-30(29)37(31)20-24-8-7-9-25(14-24)26-18-34-32(38-4)35-19-26;2-1-3/h7-14,16-19,23H,5-6,15,20-21H2,1-4H3
• InChIKey: VOAZIBQVQJSVMS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 109.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole?

The IUPAC name of carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole (CID 161352049) is carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole.

What is the SMILES notation for carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole?

The canonical SMILES for carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole is CCC(CC)Cc1nc2ccc(OCc3ccc(C)cn3)cc2n1Cc1cccc(-c2cnc(OC)nc2)c1.O=C=O.

What is the InChIKey of carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole?

The InChIKey is VOAZIBQVQJSVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2.CO2/c1-5-23(6-2)15-31-36-29-13-12-28(39-21-27-11-10-22(3)17-33-27)16-30(29)37(31)20-24-8-7-9-25(14-24)26-18-34-32(38-4)35-19-26;2-1-3/h7-14,16-19,23H,5-6,15,20-21H2,1-4H3;.

What are the key properties of carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole?

carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole has a molecular weight of 565.67 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-(2-ethylbutyl)-1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazole is sourced from PubChem (CID 161352049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).