2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C24H30ClF6N5O2 — CID 44524010

About 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524010) has the molecular formula C24H30ClF6N5O2 and a molecular weight of 569.98 g/mol. Its IUPAC name is 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524010
• Molecular Formula: C24H30ClF6N5O2
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29ClF3N5.C2HF3O2/c1-3-31(13-7-12-30-10-5-4-6-11-30)20-14-16(2)27-21(29-20)28-17-8-9-19(23)18(15-17)22(24,25)26;3-2(4,5)1(6)7/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,27,28,29);(H,6,7)
• InChIKey: NFHWJZCKCDGOBT-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524010) is 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is NFHWJZCKCDGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF3N5.C2HF3O2/c1-3-31(13-7-12-30-10-5-4-6-11-30)20-14-16(2)27-21(29-20)28-17-8-9-19(23)18(15-17)22(24,25)26;3-2(4,5)1(6)7/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,27,28,29);(H,6,7).

What are the key properties of 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 569.98 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).