2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C26H27F6N5O3 — CID 44526641

About 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44526641) has the molecular formula C26H27F6N5O3 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44526641
• Molecular Formula: C26H27F6N5O3
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1Nc1nc(NC2CCN(C)CC2)cc(-c2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O.C2HF3O2/c1-32-12-10-18(11-13-32)28-22-15-20(16-6-5-7-17(14-16)24(25,26)27)30-23(31-22)29-19-8-3-4-9-21(19)33-2;3-2(4,5)1(6)7/h3-9,14-15,18H,10-13H2,1-2H3,(H2,28,29,30,31);(H,6,7)
• InChIKey: OOBDCEYXSHIBGS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44526641) is 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1ccccc1Nc1nc(NC2CCN(C)CC2)cc(-c2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is OOBDCEYXSHIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O.C2HF3O2/c1-32-12-10-18(11-13-32)28-22-15-20(16-6-5-7-17(14-16)24(25,26)27)30-23(31-22)29-19-8-3-4-9-21(19)33-2;3-2(4,5)1(6)7/h3-9,14-15,18H,10-13H2,1-2H3,(H2,28,29,30,31);(H,6,7).

What are the key properties of 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 571.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methoxyphenyl)-4-N-(1-methylpiperidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).