1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea

C6H8N4O4 — CID 130007666

IUPAC1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea
SMILESCNC(=O)NC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H8N4O4/c1-7-5(13)8-2-3(11)9-6(14)10-4(2)12/h2H,1H3,(H2,7,8,13)(H2,9,10,11,12,14)
InChIKeyHHXOJSLYHMIKRU-UHFFFAOYSA-N
MW200.15 g/mol
LogP-2.35
Rot. Bonds1

About 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea

1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea (PubChem CID 130007666) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea
PubChem CID130007666
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea
SMILESCNC(=O)NC1C(=O)NC(=O)NC1=O
InChIInChI=1S/C6H8N4O4/c1-7-5(13)8-2-3(11)9-6(14)10-4(2)12/h2H,1H3,(H2,7,8,13)(H2,9,10,11,12,14)
InChIKeyHHXOJSLYHMIKRU-UHFFFAOYSA-N
XLogP-2.35
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
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 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The IUPAC name of 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea (CID 130007666) is 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea.
What is the SMILES notation for 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The canonical SMILES for 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea is CNC(=O)NC1C(=O)NC(=O)NC1=O.
What is the InChIKey of 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
The InChIKey is HHXOJSLYHMIKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-7-5(13)8-2-3(11)9-6(14)10-4(2)12/h2H,1H3,(H2,7,8,13)(H2,9,10,11,12,14).
What are the key properties of 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea?
1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea has a molecular weight of 200.15 g/mol, XLogP of -2.35, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)urea is sourced from PubChem (CID 130007666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).