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

C20H19Cl2N5O3 — CID 40937513

IUPAC7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O
InChIInChI=1S/C20H19Cl2N5O3/c1-24-17-16(18(28)25(2)20(24)29)27-10-15(13-6-5-11(21)8-14(13)22)26(19(27)23-17)9-12-4-3-7-30-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyPGIGAYUUJPVGSJ-LBPRGKRZSA-N
MW448.31 g/mol
LogP2.84
Rot. Bonds3

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

7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 40937513) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID40937513
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Name7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O
InChIInChI=1S/C20H19Cl2N5O3/c1-24-17-16(18(28)25(2)20(24)29)27-10-15(13-6-5-11(21)8-14(13)22)26(19(27)23-17)9-12-4-3-7-30-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyPGIGAYUUJPVGSJ-LBPRGKRZSA-N
XLogP2.84
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 40908099
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
6-[(2,4-dichlorophenyl)methyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484988
7-(4-chlorophenyl)-6-cyclohexyl-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1259511
4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 41006088
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
1,3-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 4035502
4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520689

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione (CID 40937513) is 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O.
What is the InChIKey of 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is PGIGAYUUJPVGSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-24-17-16(18(28)25(2)20(24)29)27-10-15(13-6-5-11(21)8-14(13)22)26(19(27)23-17)9-12-4-3-7-30-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione?
7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 448.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40937513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).