3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid

C30H28N4O2S — CID 159039045

About 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid

3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid (PubChem CID 159039045) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid
• PubChem CID: 159039045
• Molecular Formula: C30H28N4O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid
• SMILES: CCc1ccc2nc(Cc3cc(Cc4ccccc4)nc(Nc4ccc(CCC(=O)O)cc4)n3)sc2c1
• InChI: InChI=1S/C30H28N4O2S/c1-2-20-10-14-26-27(17-20)37-28(34-26)19-25-18-24(16-22-6-4-3-5-7-22)32-30(33-25)31-23-12-8-21(9-13-23)11-15-29(35)36/h3-10,12-14,17-18H,2,11,15-16,19H2,1H3,(H,35,36)(H,31,32,33)
• InChIKey: JVUZLOOVWATUNA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid (CID 159039045) is 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid is CCc1ccc2nc(Cc3cc(Cc4ccccc4)nc(Nc4ccc(CCC(=O)O)cc4)n3)sc2c1.

What is the InChIKey of 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid?

The InChIKey is JVUZLOOVWATUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-2-20-10-14-26-27(17-20)37-28(34-26)19-25-18-24(16-22-6-4-3-5-7-22)32-30(33-25)31-23-12-8-21(9-13-23)11-15-29(35)36/h3-10,12-14,17-18H,2,11,15-16,19H2,1H3,(H,35,36)(H,31,32,33).

What are the key properties of 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid?

3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid has a molecular weight of 508.65 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 159039045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).