1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione

C23H23ClN6O6 — CID 118945719

About 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione

1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione (PubChem CID 118945719) has the molecular formula C23H23ClN6O6 and a molecular weight of 514.93 g/mol. Its IUPAC name is 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione
• PubChem CID: 118945719
• Molecular Formula: C23H23ClN6O6
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione
• SMILES: Nn1c(=O)n(CCOCCO)c(=O)n(Cc2ccc(Cl)cc2)/c1=N\c1ccc(Oc2ccon2)cc1
• InChI: InChI=1S/C23H23ClN6O6/c24-17-3-1-16(2-4-17)15-29-21(30(25)23(33)28(22(29)32)10-13-34-14-11-31)26-18-5-7-19(8-6-18)36-20-9-12-35-27-20/h1-9,12,31H,10-11,13-15,25H2/b26-21+
• InChIKey: RKJRZDQLROUUTR-YYADALCUSA-N
• XLogP: 1.25
• TPSA: 152.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione?

The IUPAC name of 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione (CID 118945719) is 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione.

What is the SMILES notation for 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione?

The canonical SMILES for 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione is Nn1c(=O)n(CCOCCO)c(=O)n(Cc2ccc(Cl)cc2)/c1=N\c1ccc(Oc2ccon2)cc1.

What is the InChIKey of 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione?

The InChIKey is RKJRZDQLROUUTR-YYADALCUSA-N. The full InChI is InChI=1S/C23H23ClN6O6/c24-17-3-1-16(2-4-17)15-29-21(30(25)23(33)28(22(29)32)10-13-34-14-11-31)26-18-5-7-19(8-6-18)36-20-9-12-35-27-20/h1-9,12,31H,10-11,13-15,25H2/b26-21+.

What are the key properties of 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione?

1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione has a molecular weight of 514.93 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-5-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-6-[4-(1,2-oxazol-3-yloxy)phenyl]imino-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 118945719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).