N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide

C22H25N3O5 — CID 163380766

About N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide

N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380766) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 163380766
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: Cc1nccc(COc2ccc3oc(C)c(C(=O)NC4(CO)CCOCC4)c3c2)n1
• InChI: InChI=1S/C22H25N3O5/c1-14-20(21(27)25-22(13-26)6-9-28-10-7-22)18-11-17(3-4-19(18)30-14)29-12-16-5-8-23-15(2)24-16/h3-5,8,11,26H,6-7,9-10,12-13H2,1-2H3,(H,25,27)
• InChIKey: KATAPDACIQEOSW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 106.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380766) is N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1nccc(COc2ccc3oc(C)c(C(=O)NC4(CO)CCOCC4)c3c2)n1.

What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is KATAPDACIQEOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-20(21(27)25-22(13-26)6-9-28-10-7-22)18-11-17(3-4-19(18)30-14)29-12-16-5-8-23-15(2)24-16/h3-5,8,11,26H,6-7,9-10,12-13H2,1-2H3,(H,25,27).

What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide?

N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-5-[(2-methylpyrimidin-4-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).