4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide

C25H24N6O3 — CID 66485660

IUPAC4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C25H24N6O3/c1-14-5-6-15(2)18(11-14)13-30-23(33)20-22(28(4)25(30)34)27-24-29(20)12-16(3)31(24)19-9-7-17(8-10-19)21(26)32/h5-12H,13H2,1-4H3,(H2,26,32)
InChIKeyHWFREZAPOBBIGC-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide

4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide (PubChem CID 66485660) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
PubChem CID66485660
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C25H24N6O3/c1-14-5-6-15(2)18(11-14)13-30-23(33)20-22(28(4)25(30)34)27-24-29(20)12-16(3)31(24)19-9-7-17(8-10-19)21(26)32/h5-12H,13H2,1-4H3,(H2,26,32)
InChIKeyHWFREZAPOBBIGC-UHFFFAOYSA-N
XLogP2.21
TPSA109.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide with MolForge

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Related Compounds

4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615209
4-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16623928
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626073
2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164100
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
CID 7585725
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484820
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide?
The IUPAC name of 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide (CID 66485660) is 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide.
What is the SMILES notation for 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide?
The canonical SMILES for 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)cn34)n(C)c2=O)c1.
What is the InChIKey of 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide?
The InChIKey is HWFREZAPOBBIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-14-5-6-15(2)18(11-14)13-30-23(33)20-22(28(4)25(30)34)27-24-29(20)12-16(3)31(24)19-9-7-17(8-10-19)21(26)32/h5-12H,13H2,1-4H3,(H2,26,32).
What are the key properties of 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide?
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide is sourced from PubChem (CID 66485660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).