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

C22H20ClN5O3 — CID 4885644

IUPAC2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C22H20ClN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-5-3-4-6-17(14)23)27-12-11-26(21(27)24-19)15-7-9-16(31-2)10-8-15/h3-10H,11-13H2,1-2H3
InChIKeyXVDRCRYFKQYHMV-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.76
Rot. Bonds4

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

2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4885644) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4885644
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C22H20ClN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-5-3-4-6-17(14)23)27-12-11-26(21(27)24-19)15-7-9-16(31-2)10-8-15/h3-10H,11-13H2,1-2H3
InChIKeyXVDRCRYFKQYHMV-UHFFFAOYSA-N
XLogP2.76
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-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

(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106186
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565
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
2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893769
(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964909
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164
(7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106183
2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6341924
6-(4-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890261
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602
(7R)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929688

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4885644) is 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XVDRCRYFKQYHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-5-3-4-6-17(14)23)27-12-11-26(21(27)24-19)15-7-9-16(31-2)10-8-15/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 437.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4885644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).