1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea

C22H26BrN7OS — CID 171407847

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 171407847) has the molecular formula C22H26BrN7OS and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
• PubChem CID: 171407847
• Molecular Formula: C22H26BrN7OS
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.11
• IUPAC Name: 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
• SMILES: CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2ccnc(N3CCNCC3)n2)n1
• InChI: InChI=1S/C22H26BrN7OS/c1-22(2,15-3-5-16(23)6-4-15)18-14-32-21(28-18)29-20(31)26-13-17-7-8-25-19(27-17)30-11-9-24-10-12-30/h3-8,14,24H,9-13H2,1-2H3,(H2,26,28,29,31)
• InChIKey: QOSVBQMSBVHYRI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?

The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea (CID 171407847) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea.

What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?

The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2ccnc(N3CCNCC3)n2)n1.

What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?

The InChIKey is QOSVBQMSBVHYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7OS/c1-22(2,15-3-5-16(23)6-4-15)18-14-32-21(28-18)29-20(31)26-13-17-7-8-25-19(27-17)30-11-9-24-10-12-30/h3-8,14,24H,9-13H2,1-2H3,(H2,26,28,29,31).

What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea?

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 516.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 171407847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).