5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione

C6H9N3O3 — CID 82647071

IUPAC5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione
SMILESNCCC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H9N3O3/c7-2-1-3-4(10)8-6(12)9-5(3)11/h3H,1-2,7H2,(H2,8,9,10,11,12)
InChIKeyRBWKSMDYYMPVPG-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.68
Rot. Bonds2

About 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione

5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 82647071) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione
PubChem CID82647071
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione
SMILESNCCC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H9N3O3/c7-2-1-3-4(10)8-6(12)9-5(3)11/h3H,1-2,7H2,(H2,8,9,10,11,12)
InChIKeyRBWKSMDYYMPVPG-UHFFFAOYSA-N
XLogP-1.68
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione (CID 82647071) is 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione is NCCC1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RBWKSMDYYMPVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-2-1-3-4(10)8-6(12)9-5(3)11/h3H,1-2,7H2,(H2,8,9,10,11,12).
What are the key properties of 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione?
5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 171.16 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 82647071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).