1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione

C12H16N4O2 — CID 21400268

IUPAC1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione
SMILESCCC1NC(=O)N(Cc2ccccc2)C(=O)N1N
InChIInChI=1S/C12H16N4O2/c1-2-10-14-11(17)15(12(18)16(10)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H,14,17)
InChIKeyCDNQOLTWIXDLKR-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.24
Rot. Bonds3

About 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione

1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione (PubChem CID 21400268) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione
PubChem CID21400268
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione
SMILESCCC1NC(=O)N(Cc2ccccc2)C(=O)N1N
InChIInChI=1S/C12H16N4O2/c1-2-10-14-11(17)15(12(18)16(10)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H,14,17)
InChIKeyCDNQOLTWIXDLKR-UHFFFAOYSA-N
XLogP1.24
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione (CID 21400268) is 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione is CCC1NC(=O)N(Cc2ccccc2)C(=O)N1N.
What is the InChIKey of 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione?
The InChIKey is CDNQOLTWIXDLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-10-14-11(17)15(12(18)16(10)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8,13H2,1H3,(H,14,17).
What are the key properties of 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione?
1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione has a molecular weight of 248.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-benzyl-6-ethyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 21400268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).