4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine

C21H21ClN6 — CID 87759398

IUPAC4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCCc3ccccc3)n2C)c1-c1ccnc(Cl)n1
InChIInChI=1S/C21H21ClN6/c1-23-15-8-9-17-19(18(15)16-11-13-24-20(22)26-16)27-21(28(17)2)25-12-10-14-6-4-3-5-7-14/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,27)
InChIKeyAVKNZNHHBMZWOV-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.38
Rot. Bonds6

About 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine

4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine (PubChem CID 87759398) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
PubChem CID87759398
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCCc3ccccc3)n2C)c1-c1ccnc(Cl)n1
InChIInChI=1S/C21H21ClN6/c1-23-15-8-9-17-19(18(15)16-11-13-24-20(22)26-16)27-21(28(17)2)25-12-10-14-6-4-3-5-7-14/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,27)
InChIKeyAVKNZNHHBMZWOV-UHFFFAOYSA-N
XLogP4.38
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine (CID 87759398) is 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine is CNc1ccc2c(nc(NCCc3ccccc3)n2C)c1-c1ccnc(Cl)n1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine?
The InChIKey is AVKNZNHHBMZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-23-15-8-9-17-19(18(15)16-11-13-24-20(22)26-16)27-21(28(17)2)25-12-10-14-6-4-3-5-7-14/h3-9,11,13,23H,10,12H2,1-2H3,(H,25,27).
What are the key properties of 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine?
4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine has a molecular weight of 392.89 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine is sourced from PubChem (CID 87759398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).