1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea

C21H25Br2F3N6O — CID 2810983

About 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea

1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea (PubChem CID 2810983) has the molecular formula C21H25Br2F3N6O and a molecular weight of 594.27 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
• PubChem CID: 2810983
• Molecular Formula: C21H25Br2F3N6O
• Molecular Weight: 594.27 g/mol
• Exact Mass: 592.04
• IUPAC Name: 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
• SMILES: CC(C)c1cc(Br)c(NC(=O)NCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)c(Br)c1
• InChI: InChI=1S/C21H25Br2F3N6O/c1-13(2)14-11-15(22)18(16(23)12-14)30-20(33)28-5-6-31-7-9-32(10-8-31)19-27-4-3-17(29-19)21(24,25)26/h3-4,11-13H,5-10H2,1-2H3,(H2,28,30,33)
• InChIKey: BHLUCRNNBFGDJK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.27
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea (CID 2810983) is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea is CC(C)c1cc(Br)c(NC(=O)NCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)c(Br)c1.

What is the InChIKey of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?

The InChIKey is BHLUCRNNBFGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2F3N6O/c1-13(2)14-11-15(22)18(16(23)12-14)30-20(33)28-5-6-31-7-9-32(10-8-31)19-27-4-3-17(29-19)21(24,25)26/h3-4,11-13H,5-10H2,1-2H3,(H2,28,30,33).

What are the key properties of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?

1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 594.27 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 2810983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).