2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

C21H20N4O3 — CID 109256854

About 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (PubChem CID 109256854) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
• PubChem CID: 109256854
• Molecular Formula: C21H20N4O3
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.15
• IUPAC Name: 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
• SMILES: CN(Cc1ccccc1)c1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C21H20N4O3/c1-25(14-15-5-3-2-4-6-15)21-22-12-16(13-23-21)20(26)24-17-7-8-18-19(11-17)28-10-9-27-18/h2-8,11-13H,9-10,14H2,1H3,(H,24,26)
• InChIKey: NTZFYXWXEVGAMO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide (CID 109256854) is 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?

The InChIKey is NTZFYXWXEVGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25(14-15-5-3-2-4-6-15)21-22-12-16(13-23-21)20(26)24-17-7-8-18-19(11-17)28-10-9-27-18/h2-8,11-13H,9-10,14H2,1H3,(H,24,26).

What are the key properties of 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide?

2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109256854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).