1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione

C16H16N4O5 — CID 7757199

IUPAC1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
SMILESCc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C)C3=O)c2C)no1
InChIInChI=1S/C16H16N4O5/c1-8-5-11(10(3)20(8)13-6-9(2)25-17-13)12(21)7-19-15(23)14(22)18(4)16(19)24/h5-6H,7H2,1-4H3
InChIKeyNCJKEVCXGYJLMZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP0.99
Rot. Bonds4

About 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione

1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione (PubChem CID 7757199) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
PubChem CID7757199
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
SMILESCc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C)C3=O)c2C)no1
InChIInChI=1S/C16H16N4O5/c1-8-5-11(10(3)20(8)13-6-9(2)25-17-13)12(21)7-19-15(23)14(22)18(4)16(19)24/h5-6H,7H2,1-4H3
InChIKeyNCJKEVCXGYJLMZ-UHFFFAOYSA-N
XLogP0.99
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione (CID 7757199) is 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione is Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(C)C3=O)c2C)no1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione?
The InChIKey is NCJKEVCXGYJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-8-5-11(10(3)20(8)13-6-9(2)25-17-13)12(21)7-19-15(23)14(22)18(4)16(19)24/h5-6H,7H2,1-4H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione?
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione has a molecular weight of 344.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7757199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).