2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C23H22ClN5O4 — CID 4887474

IUPAC2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C23H22ClN5O4/c1-26-20-19(21(30)29(23(26)31)13-14-4-6-15(24)7-5-14)28-11-10-27(22(28)25-20)17-9-8-16(32-2)12-18(17)33-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPSNUWBDTGDCFLQ-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.77
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4887474) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4887474
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1
InChIInChI=1S/C23H22ClN5O4/c1-26-20-19(21(30)29(23(26)31)13-14-4-6-15(24)7-5-14)28-11-10-27(22(28)25-20)17-9-8-16(32-2)12-18(17)33-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPSNUWBDTGDCFLQ-UHFFFAOYSA-N
XLogP2.77
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione 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-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887931
9-(2,4-dimethoxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4907452
(7R)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464613
6-(2,4-dimethoxyphenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 666926
(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106423
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893747
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4888977
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 7586062
2-ethyl-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890611
2-[(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 41434383
(7S)-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51464610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4887474) is 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PSNUWBDTGDCFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-26-20-19(21(30)29(23(26)31)13-14-4-6-15(24)7-5-14)28-11-10-27(22(28)25-20)17-9-8-16(32-2)12-18(17)33-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 467.91 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4887474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).