2-N-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C26H36F3N5O2 — CID 44524018

About 2-N-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524018) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524018
• Molecular Formula: C26H36F3N5O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-N-(2,3-dihydro-1H-inden-5-yl)-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(Nc2ccc3c(c2)CCC3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H35N5.C2HF3O2/c1-3-29(16-8-15-28-13-5-4-6-14-28)23-17-19(2)25-24(27-23)26-22-12-11-20-9-7-10-21(20)18-22;3-2(4,5)1(6)7/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,25,26,27);(H,6,7)
• InChIKey: HOBCXXNWVMOEIW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 44524018) is 2-N-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-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-(2,3-dihydro-1H-inden-5-yl)-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(Nc2ccc3c(c2)CCC3)n1.O=C(O)C(F)(F)F.

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

The InChIKey is HOBCXXNWVMOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5.C2HF3O2/c1-3-29(16-8-15-28-13-5-4-6-14-28)23-17-19(2)25-24(27-23)26-22-12-11-20-9-7-10-21(20)18-22;3-2(4,5)1(6)7/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,25,26,27);(H,6,7).

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

2-N-(2,3-dihydro-1H-inden-5-yl)-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 507.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,3-dihydro-1H-inden-5-yl)-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 44524018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).