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

C16H14ClN5O2 — CID 4895297

IUPAC6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN5O2/c1-9-7-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21(9)8-10-5-3-4-6-11(10)17/h3-7H,8H2,1-2H3,(H,19,23,24)
InChIKeyTWJYQAZRPNHSPF-UHFFFAOYSA-N
MW343.77 g/mol
LogP1.69
Rot. Bonds2

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

6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4895297) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4895297
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN5O2/c1-9-7-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21(9)8-10-5-3-4-6-11(10)17/h3-7H,8H2,1-2H3,(H,19,23,24)
InChIKeyTWJYQAZRPNHSPF-UHFFFAOYSA-N
XLogP1.69
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
6-(2-hydroxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886508
2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16616238
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6485028

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4895297) is 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is TWJYQAZRPNHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-9-7-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21(9)8-10-5-3-4-6-11(10)17/h3-7H,8H2,1-2H3,(H,19,23,24).
What are the key properties of 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 343.77 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4895297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).