N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide

C21H23BrN6OS — CID 171407521

About N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide

N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide (PubChem CID 171407521) has the molecular formula C21H23BrN6OS and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide
• PubChem CID: 171407521
• Molecular Formula: C21H23BrN6OS
• Molecular Weight: 487.43 g/mol
• Exact Mass: 486.08
• IUPAC Name: N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide
• SMILES: CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)c2cnc(N3CCNCC3)nc2)n1
• InChI: InChI=1S/C21H23BrN6OS/c1-21(2,15-3-5-16(22)6-4-15)17-13-30-20(26-17)27-18(29)14-11-24-19(25-12-14)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,26,27,29)
• InChIKey: KNTLFMPVAUGFRP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide (CID 171407521) is N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)c2cnc(N3CCNCC3)nc2)n1.

What is the InChIKey of N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide?

The InChIKey is KNTLFMPVAUGFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6OS/c1-21(2,15-3-5-16(22)6-4-15)17-13-30-20(26-17)27-18(29)14-11-24-19(25-12-14)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,26,27,29).

What are the key properties of N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide?

N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 171407521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).