3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine

C21H19Cl2N5 — CID 25102023

IUPAC3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine
SMILESCCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2c(Cl)cccc21
InChIInChI=1S/C21H19Cl2N5/c1-3-9-28-18-6-4-5-16(22)19(18)27-21(28)14-10-17(23)20(25-11-14)26-15-8-7-13(2)24-12-15/h4-8,10-12H,3,9H2,1-2H3,(H,25,26)
InChIKeyBPPONJQBXXZDGE-UHFFFAOYSA-N
MW412.32 g/mol
LogP6.26
Rot. Bonds5

About 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine

3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine (PubChem CID 25102023) has the molecular formula C21H19Cl2N5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine
PubChem CID25102023
Molecular FormulaC21H19Cl2N5
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Name3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine
SMILESCCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2c(Cl)cccc21
InChIInChI=1S/C21H19Cl2N5/c1-3-9-28-18-6-4-5-16(22)19(18)27-21(28)14-10-17(23)20(25-11-14)26-15-8-7-13(2)24-12-15/h4-8,10-12H,3,9H2,1-2H3,(H,25,26)
InChIKeyBPPONJQBXXZDGE-UHFFFAOYSA-N
XLogP6.26
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine (CID 25102023) is 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine is CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2c(Cl)cccc21.
What is the InChIKey of 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine?
The InChIKey is BPPONJQBXXZDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5/c1-3-9-28-18-6-4-5-16(22)19(18)27-21(28)14-10-17(23)20(25-11-14)26-15-8-7-13(2)24-12-15/h4-8,10-12H,3,9H2,1-2H3,(H,25,26).
What are the key properties of 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine?
3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine has a molecular weight of 412.32 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-chloro-1-propylbenzimidazol-2-yl)-N-(6-methyl-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 25102023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).