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

C20H23FN4O4 — CID 170776391

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

1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea (PubChem CID 170776391) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
• PubChem CID: 170776391
• Molecular Formula: C20H23FN4O4
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.17
• IUPAC Name: 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
• SMILES: Cc1c([C@H](NC(=O)Nc2cnc(OCCO)nc2)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C20H23FN4O4/c1-11(2)17(18-12(3)15-8-13(21)4-5-16(15)29-18)25-19(27)24-14-9-22-20(23-10-14)28-7-6-26/h4-5,8-11,17,26H,6-7H2,1-3H3,(H2,24,25,27)/t17-/m1/s1
• InChIKey: OIEXNZYSQAFCHR-QGZVFWFLSA-N
• XLogP: 3.56
• TPSA: 109.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea (CID 170776391) is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea.

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

The canonical SMILES for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea is Cc1c([C@H](NC(=O)Nc2cnc(OCCO)nc2)C(C)C)oc2ccc(F)cc12.

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

The InChIKey is OIEXNZYSQAFCHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-11(2)17(18-12(3)15-8-13(21)4-5-16(15)29-18)25-19(27)24-14-9-22-20(23-10-14)28-7-6-26/h4-5,8-11,17,26H,6-7H2,1-3H3,(H2,24,25,27)/t17-/m1/s1.

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

1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea has a molecular weight of 402.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea is sourced from PubChem (CID 170776391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).