[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

C24H24ClF3N6O2 — CID 69069993

About [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69069993) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69069993
• Molecular Formula: C24H24ClF3N6O2
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.16
• IUPAC Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
• SMILES: CN1CCN(c2ccc(Nc3nccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)O)n3)cc2)CC1
• InChI: InChI=1S/C24H24ClF3N6O2/c1-32-10-12-33(13-11-32)19-5-3-18(4-6-19)30-22-29-9-8-21(31-22)34(23(35)36)15-16-14-17(24(26,27)28)2-7-20(16)25/h2-9,14H,10-13,15H2,1H3,(H,35,36)(H,29,30,31)
• InChIKey: SJSSHUNAWUCJBM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (CID 69069993) is [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is CN1CCN(c2ccc(Nc3nccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)O)n3)cc2)CC1.

What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is SJSSHUNAWUCJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c1-32-10-12-33(13-11-32)19-5-3-18(4-6-19)30-22-29-9-8-21(31-22)34(23(35)36)15-16-14-17(24(26,27)28)2-7-20(16)25/h2-9,14H,10-13,15H2,1H3,(H,35,36)(H,29,30,31).

What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 520.94 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69069993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).