N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

C26H23N5O3 — CID 55377948

About N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 55377948) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 55377948
• Molecular Formula: C26H23N5O3
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.18
• IUPAC Name: N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2oc3ccccc3c2COc2ccccc2)n1
• InChI: InChI=1S/C26H23N5O3/c1-16-13-17(2)28-26(27-16)31-23(14-18(3)30-31)29-25(32)24-21(15-33-19-9-5-4-6-10-19)20-11-7-8-12-22(20)34-24/h4-14H,15H2,1-3H3,(H,29,32)
• InChIKey: MVJKKLMOGLZMOJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide (CID 55377948) is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2oc3ccccc3c2COc2ccccc2)n1.

What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The InChIKey is MVJKKLMOGLZMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-16-13-17(2)28-26(27-16)31-23(14-18(3)30-31)29-25(32)24-21(15-33-19-9-5-4-6-10-19)20-11-7-8-12-22(20)34-24/h4-14H,15H2,1-3H3,(H,29,32).

What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide?

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).