(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione

C23H21N7O3 — CID 40795722

About (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione

(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 40795722) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 40795722
• Molecular Formula: C23H21N7O3
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.17
• IUPAC Name: (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
• SMILES: Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)n1
• InChI: InChI=1S/C23H21N7O3/c1-13-7-3-5-9-15(13)25-21-27-18(26-20(24)28-21)12-30-19(31)23(2,29-22(30)32)17-11-14-8-4-6-10-16(14)33-17/h3-11H,12H2,1-2H3,(H,29,32)(H3,24,25,26,27,28)/t23-/m0/s1
• InChIKey: SKFIEERCPRPMOW-QHCPKHFHSA-N
• XLogP: 3.22
• TPSA: 139.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione (CID 40795722) is (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione is Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)n1.

What is the InChIKey of (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The InChIKey is SKFIEERCPRPMOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-13-7-3-5-9-15(13)25-21-27-18(26-20(24)28-21)12-30-19(31)23(2,29-22(30)32)17-11-14-8-4-6-10-16(14)33-17/h3-11H,12H2,1-2H3,(H,29,32)(H3,24,25,26,27,28)/t23-/m0/s1.

What are the key properties of (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 443.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 40795722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).