2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H33N5O4 — CID 118863892

IUPAC2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ncc(-c2cccc(Cn3c(C4CCCCC4C(=O)O)nc4ccc(OCc5ccc(C)cn5)cc43)c2)cn1
InChIInChI=1S/C33H33N5O4/c1-21-10-11-25(34-16-21)20-42-26-12-13-29-30(15-26)38(31(37-29)27-8-3-4-9-28(27)32(39)40)19-22-6-5-7-23(14-22)24-17-35-33(41-2)36-18-24/h5-7,10-18,27-28H,3-4,8-9,19-20H2,1-2H3,(H,39,40)
InChIKeyJDPNKVIOXJGWNR-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.19
Rot. Bonds9

About 2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118863892) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID118863892
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Name2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ncc(-c2cccc(Cn3c(C4CCCCC4C(=O)O)nc4ccc(OCc5ccc(C)cn5)cc43)c2)cn1
InChIInChI=1S/C33H33N5O4/c1-21-10-11-25(34-16-21)20-42-26-12-13-29-30(15-26)38(31(37-29)27-8-3-4-9-28(27)32(39)40)19-22-6-5-7-23(14-22)24-17-35-33(41-2)36-18-24/h5-7,10-18,27-28H,3-4,8-9,19-20H2,1-2H3,(H,39,40)
InChIKeyJDPNKVIOXJGWNR-UHFFFAOYSA-N
XLogP6.19
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(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-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 118863892) is 2-[1-[[3-(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-[[3-(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-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is COc1ncc(-c2cccc(Cn3c(C4CCCCC4C(=O)O)nc4ccc(OCc5ccc(C)cn5)cc43)c2)cn1.
What is the InChIKey of 2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JDPNKVIOXJGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-21-10-11-25(34-16-21)20-42-26-12-13-29-30(15-26)38(31(37-29)27-8-3-4-9-28(27)32(39)40)19-22-6-5-7-23(14-22)24-17-35-33(41-2)36-18-24/h5-7,10-18,27-28H,3-4,8-9,19-20H2,1-2H3,(H,39,40).
What are the key properties of 2-[1-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
2-[1-[[3-(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-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).