2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione

C6H8N4O2 — CID 136649088

IUPAC2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=N[C@H]2CN2)N1
InChIInChI=1S/C6H8N4O2/c11-4-1-5(12)10-6(9-4)8-3-2-7-3/h3,7H,1-2H2,(H2,8,9,10,11,12)/t3-/m0/s1
InChIKeyLQFYMJNVRASXPA-VKHMYHEASA-N
MW168.16 g/mol
LogP-2.09
Rot. Bonds1

About 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione

2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione (PubChem CID 136649088) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione
PubChem CID136649088
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=N[C@H]2CN2)N1
InChIInChI=1S/C6H8N4O2/c11-4-1-5(12)10-6(9-4)8-3-2-7-3/h3,7H,1-2H2,(H2,8,9,10,11,12)/t3-/m0/s1
InChIKeyLQFYMJNVRASXPA-VKHMYHEASA-N
XLogP-2.09
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione?
The IUPAC name of 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione (CID 136649088) is 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione is O=C1CC(=O)NC(=N[C@H]2CN2)N1.
What is the InChIKey of 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione?
The InChIKey is LQFYMJNVRASXPA-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8N4O2/c11-4-1-5(12)10-6(9-4)8-3-2-7-3/h3,7H,1-2H2,(H2,8,9,10,11,12)/t3-/m0/s1.
What are the key properties of 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione?
2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione has a molecular weight of 168.16 g/mol, XLogP of -2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-aziridin-2-yl]imino-1,3-diazinane-4,6-dione is sourced from PubChem (CID 136649088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).