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

C22H20BrN5O3 — CID 44893747

IUPAC2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1
InChIInChI=1S/C22H20BrN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-3-5-15(23)6-4-14)27-12-11-26(21(27)24-19)16-7-9-17(31-2)10-8-16/h3-10H,11-13H2,1-2H3
InChIKeyMDTRGOQBFABPJV-UHFFFAOYSA-N
MW482.34 g/mol
LogP2.87
Rot. Bonds4

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

2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 44893747) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID44893747
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1
InChIInChI=1S/C22H20BrN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-3-5-15(23)6-4-14)27-12-11-26(21(27)24-19)16-7-9-17(31-2)10-8-16/h3-10H,11-13H2,1-2H3
InChIKeyMDTRGOQBFABPJV-UHFFFAOYSA-N
XLogP2.87
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-(4-bromophenyl)-4-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549991
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
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
9-(4-bromophenyl)-3-[(4-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 82018313
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
2-[(4-chlorophenyl)methyl]-6-(2,4-dimethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887474
3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626663
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 44893747) is 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is MDTRGOQBFABPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-25-19-18(20(29)28(22(25)30)13-14-3-5-15(23)6-4-14)27-12-11-26(21(27)24-19)16-7-9-17(31-2)10-8-16/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 482.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44893747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).