3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

C13H14N4O3 — CID 79963974

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O
InChIInChI=1S/C13H14N4O3/c1-13(2)11(18)17(12(19)16-13)6-10-15-8-5-7(14)3-4-9(8)20-10/h3-5H,6,14H2,1-2H3,(H,16,19)
InChIKeyUYSQGRNBGDINQB-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.24
Rot. Bonds2

About 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 79963974) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID79963974
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O
InChIInChI=1S/C13H14N4O3/c1-13(2)11(18)17(12(19)16-13)6-10-15-8-5-7(14)3-4-9(8)20-10/h3-5H,6,14H2,1-2H3,(H,16,19)
InChIKeyUYSQGRNBGDINQB-UHFFFAOYSA-N
XLogP1.24
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione (CID 79963974) is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is UYSQGRNBGDINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2)11(18)17(12(19)16-13)6-10-15-8-5-7(14)3-4-9(8)20-10/h3-5H,6,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 274.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 79963974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).