1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea

C24H31BrN8OS — CID 171407487

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(NCCN3CCNCC3)nc2)n1
InChIInChI=1S/C24H31BrN8OS/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(31-20)32-22(34)30-15-17-13-28-21(29-14-17)27-9-12-33-10-7-26-8-11-33/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,28,29)(H2,30,31,32,34)
InChIKeyAAUKPMSSZDGEJQ-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.66
Rot. Bonds9

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea (PubChem CID 171407487) has the molecular formula C24H31BrN8OS and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea
PubChem CID171407487
Molecular FormulaC24H31BrN8OS
Molecular Weight559.54 g/mol
Exact Mass558.15
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(NCCN3CCNCC3)nc2)n1
InChIInChI=1S/C24H31BrN8OS/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(31-20)32-22(34)30-15-17-13-28-21(29-14-17)27-9-12-33-10-7-26-8-11-33/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,28,29)(H2,30,31,32,34)
InChIKeyAAUKPMSSZDGEJQ-UHFFFAOYSA-N
XLogP3.66
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea (CID 171407487) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(NCCN3CCNCC3)nc2)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea?
The InChIKey is AAUKPMSSZDGEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8OS/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(31-20)32-22(34)30-15-17-13-28-21(29-14-17)27-9-12-33-10-7-26-8-11-33/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,28,29)(H2,30,31,32,34).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea has a molecular weight of 559.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea is sourced from PubChem (CID 171407487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).