3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione

C11H18N7O2+ — CID 21091288

IUPAC3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione
SMILESCCC[N+]1(CCc2nc(N)nc(N)n2)C(=O)CNC1=O
InChIInChI=1S/C11H17N7O2/c1-2-4-18(8(19)6-14-11(18)20)5-3-7-15-9(12)17-10(13)16-7/h2-6H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1
InChIKeyXYJNRPVEELFRGU-UHFFFAOYSA-O
MW280.31 g/mol
LogP-0.94
Rot. Bonds5

About 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione

3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione (PubChem CID 21091288) has the molecular formula C11H18N7O2+ and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione.

Molecular Properties

Compound Name3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione
PubChem CID21091288
Molecular FormulaC11H18N7O2+
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione
SMILESCCC[N+]1(CCc2nc(N)nc(N)n2)C(=O)CNC1=O
InChIInChI=1S/C11H17N7O2/c1-2-4-18(8(19)6-14-11(18)20)5-3-7-15-9(12)17-10(13)16-7/h2-6H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1
InChIKeyXYJNRPVEELFRGU-UHFFFAOYSA-O
XLogP-0.94
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione?
The IUPAC name of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione (CID 21091288) is 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione.
What is the SMILES notation for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione?
The canonical SMILES for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione is CCC[N+]1(CCc2nc(N)nc(N)n2)C(=O)CNC1=O.
What is the InChIKey of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione?
The InChIKey is XYJNRPVEELFRGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N7O2/c1-2-4-18(8(19)6-14-11(18)20)5-3-7-15-9(12)17-10(13)16-7/h2-6H2,1H3,(H4-,12,13,14,15,16,17,20)/p+1.
What are the key properties of 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione?
3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione has a molecular weight of 280.31 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-3-propylimidazolidin-3-ium-2,4-dione is sourced from PubChem (CID 21091288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).