2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H33N5O4 — CID 90411198

About 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411198) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90411198
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ncc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4ccc(OCc5ccc(C)cn5)cc43)cc2)cn1
• InChI: InChI=1S/C33H33N5O4/c1-21-7-12-25(34-16-21)20-42-26-13-14-29-30(15-26)38(31(37-29)27-5-3-4-6-28(27)32(39)40)19-22-8-10-23(11-9-22)24-17-35-33(41-2)36-18-24/h7-18,27-28H,3-6,19-20H2,1-2H3,(H,39,40)
• InChIKey: XSUOFGQRYDUFLV-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411198) is 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is COc1ncc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4ccc(OCc5ccc(C)cn5)cc43)cc2)cn1.

What is the InChIKey of 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is XSUOFGQRYDUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-21-7-12-25(34-16-21)20-42-26-13-14-29-30(15-26)38(31(37-29)27-5-3-4-6-28(27)32(39)40)19-22-8-10-23(11-9-22)24-17-35-33(41-2)36-18-24/h7-18,27-28H,3-6,19-20H2,1-2H3,(H,39,40).

What are the key properties of 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 563.66 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).