2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

C23H21ClN8O — CID 118859300

About 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (PubChem CID 118859300) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
• PubChem CID: 118859300
• Molecular Formula: C23H21ClN8O
• Molecular Weight: 460.93 g/mol
• Exact Mass: 460.15
• IUPAC Name: 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
• SMILES: Cc1cc(Nc2ccc3nc(NCc4ccc(Oc5ncc(Cl)cn5)cc4)n(C)c3c2)n[nH]1
• InChI: InChI=1S/C23H21ClN8O/c1-14-9-21(31-30-14)28-17-5-8-19-20(10-17)32(2)22(29-19)25-11-15-3-6-18(7-4-15)33-23-26-12-16(24)13-27-23/h3-10,12-13H,11H2,1-2H3,(H,25,29)(H2,28,30,31)
• InChIKey: NINALOHCXHJQLB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 105.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?

The IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (CID 118859300) is 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.

What is the SMILES notation for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?

The canonical SMILES for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is Cc1cc(Nc2ccc3nc(NCc4ccc(Oc5ncc(Cl)cn5)cc4)n(C)c3c2)n[nH]1.

What is the InChIKey of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?

The InChIKey is NINALOHCXHJQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-14-9-21(31-30-14)28-17-5-8-19-20(10-17)32(2)22(29-19)25-11-15-3-6-18(7-4-15)33-23-26-12-16(24)13-27-23/h3-10,12-13H,11H2,1-2H3,(H,25,29)(H2,28,30,31).

What are the key properties of 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?

2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine has a molecular weight of 460.93 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methyl]-3-methyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 118859300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).