6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid

C22H15ClN6O2 — CID 134372852

IUPAC6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H15ClN6O2/c1-11-27-20-14(21(30)31)9-12(16-5-7-26-22(24)28-16)10-18(20)29(11)17-6-8-25-19-13(17)3-2-4-15(19)23/h2-10H,1H3,(H,30,31)(H2,24,26,28)
InChIKeyRRGKVHUIPLJUIE-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.27
Rot. Bonds3

About 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid

6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 134372852) has the molecular formula C22H15ClN6O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID134372852
Molecular FormulaC22H15ClN6O2
Molecular Weight430.86 g/mol
Exact Mass430.09
IUPAC Name6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H15ClN6O2/c1-11-27-20-14(21(30)31)9-12(16-5-7-26-22(24)28-16)10-18(20)29(11)17-6-8-25-19-13(17)3-2-4-15(19)23/h2-10H,1H3,(H,30,31)(H2,24,26,28)
InChIKeyRRGKVHUIPLJUIE-UHFFFAOYSA-N
XLogP4.27
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid (CID 134372852) is 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccnc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is RRGKVHUIPLJUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2/c1-11-27-20-14(21(30)31)9-12(16-5-7-26-22(24)28-16)10-18(20)29(11)17-6-8-25-19-13(17)3-2-4-15(19)23/h2-10H,1H3,(H,30,31)(H2,24,26,28).
What are the key properties of 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 430.86 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 134372852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).