4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one

C12H17N3O3 — CID 114155142

IUPAC4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(N)c(NC2CNC(=O)C2)cc1OC
InChIInChI=1S/C12H17N3O3/c1-17-10-4-8(13)9(5-11(10)18-2)15-7-3-12(16)14-6-7/h4-5,7,15H,3,6,13H2,1-2H3,(H,14,16)
InChIKeyYHFSZQBYNKQXGH-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.59
Rot. Bonds4

About 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one

4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one (PubChem CID 114155142) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
PubChem CID114155142
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
SMILESCOc1cc(N)c(NC2CNC(=O)C2)cc1OC
InChIInChI=1S/C12H17N3O3/c1-17-10-4-8(13)9(5-11(10)18-2)15-7-3-12(16)14-6-7/h4-5,7,15H,3,6,13H2,1-2H3,(H,14,16)
InChIKeyYHFSZQBYNKQXGH-UHFFFAOYSA-N
XLogP0.59
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one?
The IUPAC name of 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one (CID 114155142) is 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one?
The canonical SMILES for 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one is COc1cc(N)c(NC2CNC(=O)C2)cc1OC.
What is the InChIKey of 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one?
The InChIKey is YHFSZQBYNKQXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-10-4-8(13)9(5-11(10)18-2)15-7-3-12(16)14-6-7/h4-5,7,15H,3,6,13H2,1-2H3,(H,14,16).
What are the key properties of 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one?
4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one has a molecular weight of 251.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one is sourced from PubChem (CID 114155142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).