2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C24H33ClF3N5O2 — CID 44524024

About 2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524024) has the molecular formula C24H33ClF3N5O2 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524024
• Molecular Formula: C24H33ClF3N5O2
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-N-(5-chloro-2-methylphenyl)-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(Nc2cc(Cl)ccc2C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32ClN5.C2HF3O2/c1-4-28(14-8-13-27-11-6-5-7-12-27)21-15-18(3)24-22(26-21)25-20-16-19(23)10-9-17(20)2;3-2(4,5)1(6)7/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,24,25,26);(H,6,7)
• InChIKey: FASUVVGQEUTFSE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524024) is 2-N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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(Nc2cc(Cl)ccc2C)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is FASUVVGQEUTFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5.C2HF3O2/c1-4-28(14-8-13-27-11-6-5-7-12-27)21-15-18(3)24-22(26-21)25-20-16-19(23)10-9-17(20)2;3-2(4,5)1(6)7/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,24,25,26);(H,6,7).

What are the key properties of 2-N-(5-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

2-N-(5-chloro-2-methylphenyl)-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 516.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-chloro-2-methylphenyl)-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 44524024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).