2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C22H24N4O3 — CID 112921360

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112921360) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
• PubChem CID: 112921360
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
• SMILES: COc1ccc(CCNc2cc(C)nc(Nc3ccc4c(c3)OCCO4)n2)cc1
• InChI: InChI=1S/C22H24N4O3/c1-15-13-21(23-10-9-16-3-6-18(27-2)7-4-16)26-22(24-15)25-17-5-8-19-20(14-17)29-12-11-28-19/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26)
• InChIKey: HUZLHGLZPLRKRO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 77.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112921360) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2cc(C)nc(Nc3ccc4c(c3)OCCO4)n2)cc1.

What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The InChIKey is HUZLHGLZPLRKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-13-21(23-10-9-16-3-6-18(27-2)7-4-16)26-22(24-15)25-17-5-8-19-20(14-17)29-12-11-28-19/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,26).

What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 392.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).