6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one

C9H11N5O2 — CID 168686629

IUPAC6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one
SMILESC=CC1CC(=O)N(c2nc(N)[nH]c(=O)n2)C1
InChIInChI=1S/C9H11N5O2/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16)
InChIKeyYKHLGXKKMDFJGS-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.71
Rot. Bonds2

About 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one

6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one (PubChem CID 168686629) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one
PubChem CID168686629
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one
SMILESC=CC1CC(=O)N(c2nc(N)[nH]c(=O)n2)C1
InChIInChI=1S/C9H11N5O2/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16)
InChIKeyYKHLGXKKMDFJGS-UHFFFAOYSA-N
XLogP-0.71
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one (CID 168686629) is 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one is C=CC1CC(=O)N(c2nc(N)[nH]c(=O)n2)C1.
What is the InChIKey of 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one?
The InChIKey is YKHLGXKKMDFJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-5-3-6(15)14(4-5)8-11-7(10)12-9(16)13-8/h2,5H,1,3-4H2,(H3,10,11,12,13,16).
What are the key properties of 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one?
6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one has a molecular weight of 221.22 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-ethenyl-2-oxopyrrolidin-1-yl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 168686629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).