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

C19H19BrClN5O2 — CID 44903765

IUPAC2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C19H19BrClN5O2/c1-11-12(2)26-15-16(22-18(26)24(11)9-8-21)23(3)19(28)25(17(15)27)10-13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyYBYQOMYSIJYEKB-UHFFFAOYSA-N
MW464.75 g/mol
LogP2.82
Rot. Bonds4

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

2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 44903765) has the molecular formula C19H19BrClN5O2 and a molecular weight of 464.75 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID44903765
Molecular FormulaC19H19BrClN5O2
Molecular Weight464.75 g/mol
Exact Mass463.04
IUPAC Name2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C19H19BrClN5O2/c1-11-12(2)26-15-16(22-18(26)24(11)9-8-21)23(3)19(28)25(17(15)27)10-13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3
InChIKeyYBYQOMYSIJYEKB-UHFFFAOYSA-N
XLogP2.82
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520710
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18524908
2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4893378
2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16626136
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16614365
2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3163168
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
6-ethyl-4,7,8-trimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 3163148
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 44903765) is 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCCl.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YBYQOMYSIJYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN5O2/c1-11-12(2)26-15-16(22-18(26)24(11)9-8-21)23(3)19(28)25(17(15)27)10-13-4-6-14(20)7-5-13/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 464.75 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-6-(2-chloroethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44903765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).