(5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

C15H15N11O2 — CID 40855979

About (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

(5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 40855979) has the molecular formula C15H15N11O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 40855979
• Molecular Formula: C15H15N11O2
• Molecular Weight: 381.36 g/mol
• Exact Mass: 381.14
• IUPAC Name: (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• SMILES: C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(N)nc(N)n2)C1=O
• InChI: InChI=1S/C15H15N11O2/c1-15(8-3-2-4-9(5-8)26-7-18-23-24-26)11(27)25(14(28)22-15)6-10-19-12(16)21-13(17)20-10/h2-5,7H,6H2,1H3,(H,22,28)(H4,16,17,19,20,21)/t15-/m0/s1
• InChIKey: VRORHMVAKGJGJA-HNNXBMFYSA-N
• XLogP: -1.02
• TPSA: 183.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.36
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione (CID 40855979) is (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(N)nc(N)n2)C1=O.

What is the InChIKey of (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

The InChIKey is VRORHMVAKGJGJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15N11O2/c1-15(8-3-2-4-9(5-8)26-7-18-23-24-26)11(27)25(14(28)22-15)6-10-19-12(16)21-13(17)20-10/h2-5,7H,6H2,1H3,(H,22,28)(H4,16,17,19,20,21)/t15-/m0/s1.

What are the key properties of (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione?

(5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 381.36 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-methyl-5-[3-(tetrazol-1-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 40855979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).