2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H24ClF3N6O — CID 118889628

About 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118889628) has the molecular formula C23H24ClF3N6O and a molecular weight of 492.93 g/mol. Its IUPAC name is 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 118889628
• Molecular Formula: C23H24ClF3N6O
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1Cl
• InChI: InChI=1S/C23H24ClF3N6O/c1-32-9-11-33(12-10-32)17-6-3-15(4-7-17)29-21-18(23(25,26)27)14-28-22(31-21)30-16-5-8-19(24)20(13-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H2,28,29,30,31)
• InChIKey: GBQPQQRJQMVWCV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118889628) is 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1Cl.

What is the InChIKey of 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is GBQPQQRJQMVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O/c1-32-9-11-33(12-10-32)17-6-3-15(4-7-17)29-21-18(23(25,26)27)14-28-22(31-21)30-16-5-8-19(24)20(13-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 492.93 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-chloro-3-methoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118889628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).