(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione

C22H22FN7O2 — CID 41190618

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

(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione (PubChem CID 41190618) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• PubChem CID: 41190618
• Molecular Formula: C22H22FN7O2
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.18
• IUPAC Name: (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• SMILES: CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(N)nc(Nc3ccccc3C)n2)C1=O
• InChI: InChI=1S/C22H22FN7O2/c1-3-22(14-8-10-15(23)11-9-14)18(31)30(21(32)29-22)12-17-26-19(24)28-20(27-17)25-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,29,32)(H3,24,25,26,27,28)/t22-/m0/s1
• InChIKey: YCIBOOFXMBRTBR-QFIPXVFZSA-N
• XLogP: 3.00
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione (CID 41190618) is (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione is CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2nc(N)nc(Nc3ccccc3C)n2)C1=O.

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

The InChIKey is YCIBOOFXMBRTBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-3-22(14-8-10-15(23)11-9-14)18(31)30(21(32)29-22)12-17-26-19(24)28-20(27-17)25-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,29,32)(H3,24,25,26,27,28)/t22-/m0/s1.

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

(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione has a molecular weight of 435.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 41190618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).