methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

C18H19N5O4 — CID 78236272

IUPACmethyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)CN1C(c2ccccc2)=CN2C1=NC1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C18H19N5O4/c1-20-15-14(16(25)21(2)18(20)26)23-9-12(11-7-5-4-6-8-11)22(17(23)19-15)10-13(24)27-3/h4-9,14-15H,10H2,1-3H3
InChIKeyUATPBFWRDLITMO-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.36
Rot. Bonds3

About methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 78236272) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
PubChem CID78236272
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)CN1C(c2ccccc2)=CN2C1=NC1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C18H19N5O4/c1-20-15-14(16(25)21(2)18(20)26)23-9-12(11-7-5-4-6-8-11)22(17(23)19-15)10-13(24)27-3/h4-9,14-15H,10H2,1-3H3
InChIKeyUATPBFWRDLITMO-UHFFFAOYSA-N
XLogP0.36
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
CID 73402088
6-[(2,5-dimethylphenyl)methyl]-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78508016
methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73280981
ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73402460
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
6-(3-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
methyl 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73281040
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
2-(2-methoxyethyl)-6-(2-methoxyphenyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281418
7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78383424
6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284223

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (CID 78236272) is methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is COC(=O)CN1C(c2ccccc2)=CN2C1=NC1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is UATPBFWRDLITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-20-15-14(16(25)21(2)18(20)26)23-9-12(11-7-5-4-6-8-11)22(17(23)19-15)10-13(24)27-3/h4-9,14-15H,10H2,1-3H3.
What are the key properties of methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 369.38 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 78236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).