1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

C21H25FN6O2 — CID 167238931

About 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (PubChem CID 167238931) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
• PubChem CID: 167238931
• Molecular Formula: C21H25FN6O2
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
• SMILES: Cc1c(C(NC(=O)Nc2cnc(N3CC(N)C3)nc2)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C21H25FN6O2/c1-11(2)18(19-12(3)16-6-13(22)4-5-17(16)30-19)27-21(29)26-15-7-24-20(25-8-15)28-9-14(23)10-28/h4-8,11,14,18H,9-10,23H2,1-3H3,(H2,26,27,29)
• InChIKey: FSPFFMOCGOFEQF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 109.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The IUPAC name of 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (CID 167238931) is 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.

What is the SMILES notation for 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The canonical SMILES for 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is Cc1c(C(NC(=O)Nc2cnc(N3CC(N)C3)nc2)C(C)C)oc2ccc(F)cc12.

What is the InChIKey of 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

The InChIKey is FSPFFMOCGOFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-11(2)18(19-12(3)16-6-13(22)4-5-17(16)30-19)27-21(29)26-15-7-24-20(25-8-15)28-9-14(23)10-28/h4-8,11,14,18H,9-10,23H2,1-3H3,(H2,26,27,29).

What are the key properties of 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?

1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea has a molecular weight of 412.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is sourced from PubChem (CID 167238931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).