6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

C24H20ClN5O3 — CID 18575136

IUPAC6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C24H20ClN5O3/c1-14(31)12-29-22(32)20-21(27(3)24(29)33)26-23-28(20)13-19(16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)15(18)2/h4-11,13H,12H2,1-3H3
InChIKeyXRDBRPRQILLKLR-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.36
Rot. Bonds4

About 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 18575136) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID18575136
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C24H20ClN5O3/c1-14(31)12-29-22(32)20-21(27(3)24(29)33)26-23-28(20)13-19(16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)15(18)2/h4-11,13H,12H2,1-3H3
InChIKeyXRDBRPRQILLKLR-UHFFFAOYSA-N
XLogP3.36
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 18575136) is 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is CC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XRDBRPRQILLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-14(31)12-29-22(32)20-21(27(3)24(29)33)26-23-28(20)13-19(16-8-5-4-6-9-16)30(23)18-11-7-10-17(25)15(18)2/h4-11,13H,12H2,1-3H3.
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 461.91 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 18575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).