4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C21H21F6N5O2 — CID 87671735

About 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 87671735) has the molecular formula C21H21F6N5O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 87671735
• Molecular Formula: C21H21F6N5O2
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.16
• IUPAC Name: 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1nc(CCCN2CCNCC2)cc(-c2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5.C2HF3O2/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(25-18(13-23)26-17)5-2-8-27-9-6-24-7-10-27;3-2(4,5)1(6)7/h1,3-4,11-12,24H,2,5-10H2;(H,6,7)
• InChIKey: OVDAMDMRGZJYQX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 87671735) is 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1nc(CCCN2CCNCC2)cc(-c2cccc(C(F)(F)F)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is OVDAMDMRGZJYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5.C2HF3O2/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(25-18(13-23)26-17)5-2-8-27-9-6-24-7-10-27;3-2(4,5)1(6)7/h1,3-4,11-12,24H,2,5-10H2;(H,6,7).

What are the key properties of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?

4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 489.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87671735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).