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

C23H22ClN5O2 — CID 5074770

IUPAC2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-14-4-9-18(12-15(14)2)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-5-7-17(24)8-6-16/h4-9,12H,10-11,13H2,1-3H3
InChIKeyUPWTXAIGYYFAOE-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.37
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 5074770) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID5074770
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-14-4-9-18(12-15(14)2)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-5-7-17(24)8-6-16/h4-9,12H,10-11,13H2,1-3H3
InChIKeyUPWTXAIGYYFAOE-UHFFFAOYSA-N
XLogP3.37
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 5074770) is 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UPWTXAIGYYFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-4-9-18(12-15(14)2)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-5-7-17(24)8-6-16/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 435.92 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5074770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).