2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

C21H21ClFN5O3 — CID 40962957

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C[C@H]1CCCO1
InChIInChI=1S/C21H21ClFN5O3/c1-12-9-27-17-18(24-20(27)26(12)10-13-5-4-8-31-13)25(2)21(30)28(19(17)29)11-14-15(22)6-3-7-16(14)23/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyMYTGSDZNYFCWFL-CYBMUJFWSA-N
MW445.88 g/mol
LogP2.48
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione

2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 40962957) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID40962957
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C[C@H]1CCCO1
InChIInChI=1S/C21H21ClFN5O3/c1-12-9-27-17-18(24-20(27)26(12)10-13-5-4-8-31-13)25(2)21(30)28(19(17)29)11-14-15(22)6-3-7-16(14)23/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyMYTGSDZNYFCWFL-CYBMUJFWSA-N
XLogP2.48
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 41006088
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40603180
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163069
7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40937513
4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163065
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 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) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1C[C@H]1CCCO1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is MYTGSDZNYFCWFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-12-9-27-17-18(24-20(27)26(12)10-13-5-4-8-31-13)25(2)21(30)28(19(17)29)11-14-15(22)6-3-7-16(14)23/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.88 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40962957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).