N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide

C22H22N4O3 — CID 109291991

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide (PubChem CID 109291991) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide
• PubChem CID: 109291991
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide
• SMILES: CC(C)c1ccccc1Nc1cnc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C22H22N4O3/c1-14(2)16-5-3-4-6-17(16)26-21-13-23-18(12-24-21)22(27)25-15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11-14H,9-10H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: CMFUOOXEKXGMGD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide (CID 109291991) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide is CC(C)c1ccccc1Nc1cnc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide?

The InChIKey is CMFUOOXEKXGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(2)16-5-3-4-6-17(16)26-21-13-23-18(12-24-21)22(27)25-15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11-14H,9-10H2,1-2H3,(H,24,26)(H,25,27).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 109291991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).