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

C24H30BrN7O2S — CID 171407863

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCN(CCO)CC3)nc2)n1
InChIInChI=1S/C24H30BrN7O2S/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(29-20)30-22(34)28-15-17-13-26-21(27-14-17)32-9-7-31(8-10-32)11-12-33/h3-6,13-14,16,33H,7-12,15H2,1-2H3,(H2,28,29,30,34)
InChIKeyAIXIFUSYZPVZIN-UHFFFAOYSA-N
MW560.52 g/mol
LogP3.46
Rot. Bonds8

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

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea (PubChem CID 171407863) has the molecular formula C24H30BrN7O2S and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea
PubChem CID171407863
Molecular FormulaC24H30BrN7O2S
Molecular Weight560.52 g/mol
Exact Mass559.14
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCN(CCO)CC3)nc2)n1
InChIInChI=1S/C24H30BrN7O2S/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(29-20)30-22(34)28-15-17-13-26-21(27-14-17)32-9-7-31(8-10-32)11-12-33/h3-6,13-14,16,33H,7-12,15H2,1-2H3,(H2,28,29,30,34)
InChIKeyAIXIFUSYZPVZIN-UHFFFAOYSA-N
XLogP3.46
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea (CID 171407863) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCc2cnc(N3CCN(CCO)CC3)nc2)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea?
The InChIKey is AIXIFUSYZPVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O2S/c1-24(2,18-3-5-19(25)6-4-18)20-16-35-23(29-20)30-22(34)28-15-17-13-26-21(27-14-17)32-9-7-31(8-10-32)11-12-33/h3-6,13-14,16,33H,7-12,15H2,1-2H3,(H2,28,29,30,34).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea has a molecular weight of 560.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 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-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea is sourced from PubChem (CID 171407863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).