6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C21H22N10O3 — CID 160965870

About 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 160965870) has the molecular formula C21H22N10O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• PubChem CID: 160965870
• Molecular Formula: C21H22N10O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(N2CCN(CC#N)C2=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C21H22N10O3/c1-23-20(32)17-15(11-16(26-27-17)31-10-9-30(8-7-22)21(31)33)25-14-6-4-5-13(18(14)34-3)19-24-12-29(2)28-19/h4-6,11-12H,8-10H2,1-3H3,(H,23,32)(H,25,26)
• InChIKey: SXPOKZSUNAGDCP-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 154.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The IUPAC name of 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 160965870) is 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The canonical SMILES for 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(N2CCN(CC#N)C2=O)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

The InChIKey is SXPOKZSUNAGDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O3/c1-23-20(32)17-15(11-16(26-27-17)31-10-9-30(8-7-22)21(31)33)25-14-6-4-5-13(18(14)34-3)19-24-12-29(2)28-19/h4-6,11-12H,8-10H2,1-3H3,(H,23,32)(H,25,26).

What are the key properties of 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?

6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(cyanomethyl)-2-oxoimidazolidin-1-yl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 160965870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).