2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C32H29ClN4O3 — CID 11845263

IUPAC2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ncc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C32H29ClN4O3/c1-20-34-18-24(30(35-20)21-7-12-25(33)13-8-21)19-40-27-14-9-22(10-15-27)31-36-28-17-23(32(38)39)11-16-29(28)37(31)26-5-3-2-4-6-26/h7-18,26H,2-6,19H2,1H3,(H,38,39)
InChIKeyHWABCDVJANLNTO-UHFFFAOYSA-N
MW553.06 g/mol
LogP7.90
Rot. Bonds7

About 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845263) has the molecular formula C32H29ClN4O3 and a molecular weight of 553.06 g/mol. Its IUPAC name is 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845263
Molecular FormulaC32H29ClN4O3
Molecular Weight553.06 g/mol
Exact Mass552.19
IUPAC Name2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ncc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C32H29ClN4O3/c1-20-34-18-24(30(35-20)21-7-12-25(33)13-8-21)19-40-27-14-9-22(10-15-27)31-36-28-17-23(32(38)39)11-16-29(28)37(31)26-5-3-2-4-6-26/h7-18,26H,2-6,19H2,1H3,(H,38,39)
InChIKeyHWABCDVJANLNTO-UHFFFAOYSA-N
XLogP7.90
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845263) is 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1ncc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is HWABCDVJANLNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3/c1-20-34-18-24(30(35-20)21-7-12-25(33)13-8-21)19-40-27-14-9-22(10-15-27)31-36-28-17-23(32(38)39)11-16-29(28)37(31)26-5-3-2-4-6-26/h7-18,26H,2-6,19H2,1H3,(H,38,39).
What are the key properties of 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 553.06 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-chlorophenyl)-2-methylpyrimidin-5-yl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).