1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one

C25H28N6O3 — CID 68692882

IUPAC1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one
SMILESCc1cc(C2CCC(=O)N2CCNC(C2=CC=CCC2)C2=COC=CO2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H28N6O3/c1-18-15-20(29-25(28-18)30-11-9-26-17-30)21-7-8-23(32)31(21)12-10-27-24(19-5-3-2-4-6-19)22-16-33-13-14-34-22/h2-3,5,9,11,13-17,21,24,27H,4,6-8,10,12H2,1H3
InChIKeyLWQLGYKLBNYJLJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.23
Rot. Bonds8

About 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one

1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 68692882) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one
PubChem CID68692882
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one
SMILESCc1cc(C2CCC(=O)N2CCNC(C2=CC=CCC2)C2=COC=CO2)nc(-n2ccnc2)n1
InChIInChI=1S/C25H28N6O3/c1-18-15-20(29-25(28-18)30-11-9-26-17-30)21-7-8-23(32)31(21)12-10-27-24(19-5-3-2-4-6-19)22-16-33-13-14-34-22/h2-3,5,9,11,13-17,21,24,27H,4,6-8,10,12H2,1H3
InChIKeyLWQLGYKLBNYJLJ-UHFFFAOYSA-N
XLogP3.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one (CID 68692882) is 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one is Cc1cc(C2CCC(=O)N2CCNC(C2=CC=CCC2)C2=COC=CO2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is LWQLGYKLBNYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-15-20(29-25(28-18)30-11-9-26-17-30)21-7-8-23(32)31(21)12-10-27-24(19-5-3-2-4-6-19)22-16-33-13-14-34-22/h2-3,5,9,11,13-17,21,24,27H,4,6-8,10,12H2,1H3.
What are the key properties of 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one?
1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 460.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 68692882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).