[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

C24H24ClF3N6O2 — CID 69064346

About [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69064346) 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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69064346
• Molecular Formula: C24H24ClF3N6O2
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.16
• IUPAC Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
• SMILES: CN1CCN(c2cccc(Nc3nccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)O)n3)c2)CC1
• InChI: InChI=1S/C24H24ClF3N6O2/c1-32-9-11-33(12-10-32)19-4-2-3-18(14-19)30-22-29-8-7-21(31-22)34(23(35)36)15-16-13-17(24(26,27)28)5-6-20(16)25/h2-8,13-14H,9-12,15H2,1H3,(H,35,36)(H,29,30,31)
• InChIKey: LFEWEWZCLIGYKM-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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (CID 69064346) is [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is CN1CCN(c2cccc(Nc3nccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)O)n3)c2)CC1.

What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

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

What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69064346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).