2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C19H20ClN5O2 — CID 7520567

IUPAC2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11H,4-5,10H2,1-3H3
InChIKeyCAPJPIROMDXVQE-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.90
Rot. Bonds4

About 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7520567) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7520567
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11H,4-5,10H2,1-3H3
InChIKeyCAPJPIROMDXVQE-UHFFFAOYSA-N
XLogP2.90
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
CID 7585725
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
6-(3-chloro-2-methylphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16614312
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6462558
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484837
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 3163018

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 7520567) is 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)cn23)n(C)c1=O.
What is the InChIKey of 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CAPJPIROMDXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 385.86 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7520567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).