1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

C36H43N13O3S2 — CID 91225208

About 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea

1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (PubChem CID 91225208) has the molecular formula C36H43N13O3S2 and a molecular weight of 769.96 g/mol. Its IUPAC name is 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
• PubChem CID: 91225208
• Molecular Formula: C36H43N13O3S2
• Molecular Weight: 769.96 g/mol
• Exact Mass: 769.31
• IUPAC Name: 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea
• SMILES: CCc1cnc(CCNC(=O)N(c2nc(C)c(-c3cc(C)nc(C)n3)s2)N(C(=O)NCCc2cn(CC)cn2)c2nc(C)c(-c3cc(C)nc(C)n3)s2)o1
• InChI: InChI=1S/C36H43N13O3S2/c1-9-27-17-39-30(52-27)12-14-38-34(51)49(36-44-23(6)32(54-36)29-16-21(4)42-25(8)46-29)48(33(50)37-13-11-26-18-47(10-2)19-40-26)35-43-22(5)31(53-35)28-15-20(3)41-24(7)45-28/h15-19H,9-14H2,1-8H3,(H,37,50)(H,38,51)
• InChIKey: SUSXRHXZBGDNIQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 185.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.96
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?

The IUPAC name of 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea (CID 91225208) is 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?

The canonical SMILES for 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is CCc1cnc(CCNC(=O)N(c2nc(C)c(-c3cc(C)nc(C)n3)s2)N(C(=O)NCCc2cn(CC)cn2)c2nc(C)c(-c3cc(C)nc(C)n3)s2)o1.

What is the InChIKey of 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?

The InChIKey is SUSXRHXZBGDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N13O3S2/c1-9-27-17-39-30(52-27)12-14-38-34(51)49(36-44-23(6)32(54-36)29-16-21(4)42-25(8)46-29)48(33(50)37-13-11-26-18-47(10-2)19-40-26)35-43-22(5)31(53-35)28-15-20(3)41-24(7)45-28/h15-19H,9-14H2,1-8H3,(H,37,50)(H,38,51).

What are the key properties of 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea?

1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea has a molecular weight of 769.96 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-1-[[5-(2,6-dimethylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-[2-(1-ethylimidazol-4-yl)ethylcarbamoyl]amino]-3-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]urea is sourced from PubChem (CID 91225208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).