2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H19N5O3 — CID 4859162

IUPAC2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-23-18-17(19(27)24(2)21(23)28)26-13-12-25(20(26)22-18)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyRJIASQHDIYCTJP-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.38
Rot. Bonds3

About 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4859162) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4859162
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-23-18-17(19(27)24(2)21(23)28)26-13-12-25(20(26)22-18)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyRJIASQHDIYCTJP-UHFFFAOYSA-N
XLogP2.38
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893769
2,4-dimethyl-6-[4-(2-phenylethoxy)phenyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018676
4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859914
2,4-dimethyl-6-(4-propoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 42108671
2,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 42108677
3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3733499
1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3818247
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3610074
4-methyl-2-(2-methylpropyl)-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3651929
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106255
(7S)-9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7006262

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4859162) is 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RJIASQHDIYCTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-23-18-17(19(27)24(2)21(23)28)26-13-12-25(20(26)22-18)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 389.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4859162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).