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

C17H15ClFN5O2 — CID 4870493

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C
InChIInChI=1S/C17H15ClFN5O2/c1-9-7-23-13-14(20-16(23)21(9)2)22(3)17(26)24(15(13)25)8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3
InChIKeyZTONZKNGFLBMCI-UHFFFAOYSA-N
MW375.79 g/mol
LogP1.84
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4870493) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4870493
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C
InChIInChI=1S/C17H15ClFN5O2/c1-9-7-23-13-14(20-16(23)21(9)2)22(3)17(26)24(15(13)25)8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3
InChIKeyZTONZKNGFLBMCI-UHFFFAOYSA-N
XLogP1.84
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40962957
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16614248
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 3902792
6-[2-(dimethylamino)ethyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16804999
2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626511
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4870493) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZTONZKNGFLBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c1-9-7-23-13-14(20-16(23)21(9)2)22(3)17(26)24(15(13)25)8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 375.79 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4870493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).