N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide

C21H26N6O3 — CID 24768421

About N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide (PubChem CID 24768421) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide
• PubChem CID: 24768421
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide
• SMILES: Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1
• InChI: InChI=1S/C21H26N6O3/c1-14-11-15(2)27(25-14)19-12-18(23-21(24-19)17-6-5-16(3)30-17)22-20(28)13-26-7-4-9-29-10-8-26/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,23,24,28)
• InChIKey: MJCNLEGNWBNHCX-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide?

The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide (CID 24768421) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide.

What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide?

The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide is Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1.

What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide?

The InChIKey is MJCNLEGNWBNHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-11-15(2)27(25-14)19-12-18(23-21(24-19)17-6-5-16(3)30-17)22-20(28)13-26-7-4-9-29-10-8-26/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,23,24,28).

What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide?

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide has a molecular weight of 410.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide is sourced from PubChem (CID 24768421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).