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

C19H19ClFN5O2 — CID 6484879

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C(C)C
InChIInChI=1S/C19H19ClFN5O2/c1-10(2)26-11(3)8-24-15-16(22-18(24)26)23(4)19(28)25(17(15)27)9-12-13(20)6-5-7-14(12)21/h5-8,10H,9H2,1-4H3
InChIKeyPWRJEPQHPDJMMP-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.88
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6484879) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6484879
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C(C)C
InChIInChI=1S/C19H19ClFN5O2/c1-10(2)26-11(3)8-24-15-16(22-18(24)26)23(4)19(28)25(17(15)27)9-12-13(20)6-5-7-14(12)21/h5-8,10H,9H2,1-4H3
InChIKeyPWRJEPQHPDJMMP-UHFFFAOYSA-N
XLogP2.88
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
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
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
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-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41365975
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 41418104
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 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione (CID 6484879) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C(C)C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PWRJEPQHPDJMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-10(2)26-11(3)8-24-15-16(22-18(24)26)23(4)19(28)25(17(15)27)9-12-13(20)6-5-7-14(12)21/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 403.85 g/mol, XLogP of 2.88, 3 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]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6484879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).