6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C24H27N5O4 — CID 78413864

IUPAC6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(N2CCN3C2=NC2C3C(=O)N(CCc3ccccc3)C(=O)N2C)c1
InChIInChI=1S/C24H27N5O4/c1-26-21-20(22(30)29(24(26)31)12-11-16-7-5-4-6-8-16)28-14-13-27(23(28)25-21)18-15-17(32-2)9-10-19(18)33-3/h4-10,15,20-21H,11-14H2,1-3H3
InChIKeyZLPCVMHVSUUQIG-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.03
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413864) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413864
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(N2CCN3C2=NC2C3C(=O)N(CCc3ccccc3)C(=O)N2C)c1
InChIInChI=1S/C24H27N5O4/c1-26-21-20(22(30)29(24(26)31)12-11-16-7-5-4-6-8-16)28-14-13-27(23(28)25-21)18-15-17(32-2)9-10-19(18)33-3/h4-10,15,20-21H,11-14H2,1-3H3
InChIKeyZLPCVMHVSUUQIG-UHFFFAOYSA-N
XLogP2.03
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369249
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
6-(2,4-dimethylphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73283825
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400
6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369262
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
CID 78369501
6-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327341
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283323
methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73452009
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78413864) is 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(OC)c(N2CCN3C2=NC2C3C(=O)N(CCc3ccccc3)C(=O)N2C)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZLPCVMHVSUUQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-26-21-20(22(30)29(24(26)31)12-11-16-7-5-4-6-8-16)28-14-13-27(23(28)25-21)18-15-17(32-2)9-10-19(18)33-3/h4-10,15,20-21H,11-14H2,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).