N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C22H18Cl2F3N7 — CID 22142893

About N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 22142893) has the molecular formula C22H18Cl2F3N7 and a molecular weight of 508.34 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
• PubChem CID: 22142893
• Molecular Formula: C22H18Cl2F3N7
• Molecular Weight: 508.34 g/mol
• Exact Mass: 507.10
• IUPAC Name: N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
• SMILES: Cn1ccnc1-c1cnc(NCCNc2ccc(C(F)(F)F)cn2)nc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H18Cl2F3N7/c1-34-9-8-29-20(34)16-12-32-21(33-19(16)15-4-3-14(23)10-17(15)24)30-7-6-28-18-5-2-13(11-31-18)22(25,26)27/h2-5,8-12H,6-7H2,1H3,(H,28,31)(H,30,32,33)
• InChIKey: TZWICKCUPQUHAO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?

The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 22142893) is N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?

The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is Cn1ccnc1-c1cnc(NCCNc2ccc(C(F)(F)F)cn2)nc1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?

The InChIKey is TZWICKCUPQUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7/c1-34-9-8-29-20(34)16-12-32-21(33-19(16)15-4-3-14(23)10-17(15)24)30-7-6-28-18-5-2-13(11-31-18)22(25,26)27/h2-5,8-12H,6-7H2,1H3,(H,28,31)(H,30,32,33).

What are the key properties of N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?

N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 508.34 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 22142893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).