1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C6H9N5O3 — CID 139913241

IUPAC1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(N)c(=O)n(N)c1=O
InChIInChI=1S/C6H9N5O3/c1-2-3-9-4(12)10(7)6(14)11(8)5(9)13/h2H,1,3,7-8H2
InChIKeyHATJBAXUPHYSJX-UHFFFAOYSA-N
MW199.17 g/mol
LogP-3.21
Rot. Bonds2

About 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 139913241) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID139913241
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(N)c(=O)n(N)c1=O
InChIInChI=1S/C6H9N5O3/c1-2-3-9-4(12)10(7)6(14)11(8)5(9)13/h2H,1,3,7-8H2
InChIKeyHATJBAXUPHYSJX-UHFFFAOYSA-N
XLogP-3.21
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(fluoromethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 176847513
1,3-diethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 23042184
1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 59348433
1,3-bis(prop-2-enyl)-5-[2-[2-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 122606130
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
1,3-bis(2-methoxyethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 138624759
1-(2-hydroxypropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 70008029
1-ethyl-3-methyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methane
CID 159762511
1,3,5,6-tetramethyl-2-prop-2-enylisoindole-4,7-dione
CID 67612075
1-[4-amino-2,2,4-trimethyl-5-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]pentyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 135127033
2,6-bis(prop-2-enyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 15185490
1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89280609

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 139913241) is 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(N)c(=O)n(N)c1=O.
What is the InChIKey of 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HATJBAXUPHYSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c1-2-3-9-4(12)10(7)6(14)11(8)5(9)13/h2H,1,3,7-8H2.
What are the key properties of 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 199.17 g/mol, XLogP of -3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).