1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

C20H26N4O4S — CID 158391071

About 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea

1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 158391071) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 158391071
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(=O)c1cnc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C)cc2C(C)C)nc1
• InChI: InChI=1S/C20H26N4O4S/c1-11(2)16-7-13(5)8-17(12(3)4)18(16)23-19(26)24-29(27,28)20-21-9-15(10-22-20)14(6)25/h7-12H,1-6H3,(H2,23,24,26)
• InChIKey: UAGHGHYJTCPEIH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea (CID 158391071) is 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1cnc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(C)cc2C(C)C)nc1.

What is the InChIKey of 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is UAGHGHYJTCPEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-11(2)16-7-13(5)8-17(12(3)4)18(16)23-19(26)24-29(27,28)20-21-9-15(10-22-20)14(6)25/h7-12H,1-6H3,(H2,23,24,26).

What are the key properties of 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea?

1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 418.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 158391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).