6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C19H20ClN5O2 — CID 666617

IUPAC6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-11(2)10-25-17(26)15-16(22(4)19(25)27)21-18-23(8-9-24(15)18)14-7-5-6-13(20)12(14)3/h5-7H,1,8-10H2,2-4H3
InChIKeySTLNLAYAPBXGPR-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.59
Rot. Bonds3

About 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 666617) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID666617
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O
InChIInChI=1S/C19H20ClN5O2/c1-11(2)10-25-17(26)15-16(22(4)19(25)27)21-18-23(8-9-24(15)18)14-7-5-6-13(20)12(14)3/h5-7H,1,8-10H2,2-4H3
InChIKeySTLNLAYAPBXGPR-UHFFFAOYSA-N
XLogP2.59
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
Kmup 1
CID 10453764
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
8-(2-Amino-4-chloro-phenyl)-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 13525067
8-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 13525068
1,3-Diallyl-8-(2-amino-4-chloro-phenyl)-3,7-dihydro-purine-2,6-dione
CID 13525070
Dimabefylline
CID 71646
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261
7-(3-CL-2-Butenyl)-1,3-dimethyl-8-(4-toluidino)-3,7-dihydro-1H-purine-2,6-dione
CID 1084957
8-bromo-7-(4-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1108925
7-(2-chlorobenzyl)-3-methyl-8-(3-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 3156041

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 666617) is 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is STLNLAYAPBXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11(2)10-25-17(26)15-16(22(4)19(25)27)21-18-23(8-9-24(15)18)14-7-5-6-13(20)12(14)3/h5-7H,1,8-10H2,2-4H3.
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 385.86 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 666617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).