6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

C19H20ClN5O2 — CID 16812037

IUPAC6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C19H20ClN5O2/c1-13-12-25-15-16(21-18(25)23(13)11-9-20)22(2)19(27)24(17(15)26)10-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
InChIKeyLYIMDWYRLVCSOG-UHFFFAOYSA-N
MW385.86 g/mol
LogP1.94
Rot. Bonds5

About 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16812037) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID16812037
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C19H20ClN5O2/c1-13-12-25-15-16(21-18(25)23(13)11-9-20)22(2)19(27)24(17(15)26)10-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
InChIKeyLYIMDWYRLVCSOG-UHFFFAOYSA-N
XLogP1.94
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.94
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

2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615248
4,7-dimethyl-6-(2-morpholin-4-ylethyl)-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16616211
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615445
benzyl 2-[6-(2-methoxyethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16615739
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (CID 16812037) is 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCCl.
What is the InChIKey of 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is LYIMDWYRLVCSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-13-12-25-15-16(21-18(25)23(13)11-9-20)22(2)19(27)24(17(15)26)10-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 385.86 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).