benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

C36H33Cl2F3N10 — CID 158669870

About benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (PubChem CID 158669870) has the molecular formula C36H33Cl2F3N10 and a molecular weight of 733.63 g/mol. Its IUPAC name is benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
• PubChem CID: 158669870
• Molecular Formula: C36H33Cl2F3N10
• Molecular Weight: 733.63 g/mol
• Exact Mass: 732.22
• IUPAC Name: benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
• SMILES: Cc1ccc(N)cc1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Clc1cncc(Cl)n1.Nc1ccccc1N
• InChI: InChI=1S/C19H14F3N5.C7H9N.C6H8N2.C4H2Cl2N2/c1-12-24-15-4-2-3-5-16(15)27(12)18-11-23-10-17(26-18)25-14-8-6-13(7-9-14)19(20,21)22;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)8;5-3-1-7-2-4(6)8-3/h2-11H,1H3,(H,25,26);2-5H,8H2,1H3;1-4H,7-8H2;1-2H
• InChIKey: IDUWFXBDJRLMFK-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 159.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.63
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?

The IUPAC name of benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (CID 158669870) is benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.

What is the SMILES notation for benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?

The canonical SMILES for benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is Cc1ccc(N)cc1.Cc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Clc1cncc(Cl)n1.Nc1ccccc1N.

What is the InChIKey of benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?

The InChIKey is IDUWFXBDJRLMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5.C7H9N.C6H8N2.C4H2Cl2N2/c1-12-24-15-4-2-3-5-16(15)27(12)18-11-23-10-17(26-18)25-14-8-6-13(7-9-14)19(20,21)22;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)8;5-3-1-7-2-4(6)8-3/h2-11H,1H3,(H,25,26);2-5H,8H2,1H3;1-4H,7-8H2;1-2H.

What are the key properties of benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine?

benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine has a molecular weight of 733.63 g/mol, XLogP of 9.10, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;2,6-dichloropyrazine;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 158669870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).