7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

C27H28N4O4 — CID 92990834

IUPAC7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1ccc(C(=O)Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2C)c(C)c1
InChIInChI=1S/C27H28N4O4/c1-17-10-11-21(19(3)13-17)23(32)15-29-16-28-25-24(29)26(33)30(14-20-8-6-12-35-20)27(34)31(25)22-9-5-4-7-18(22)2/h4-5,7,9-11,13,16,20H,6,8,12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNNEKCHHITNGIGT-FQEVSTJZSA-N
MW472.55 g/mol
LogP3.34
Rot. Bonds6

About 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990834) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990834
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESCc1ccc(C(=O)Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2C)c(C)c1
InChIInChI=1S/C27H28N4O4/c1-17-10-11-21(19(3)13-17)23(32)15-29-16-28-25-24(29)26(33)30(14-20-8-6-12-35-20)27(34)31(25)22-9-5-4-7-18(22)2/h4-5,7,9-11,13,16,20H,6,8,12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNNEKCHHITNGIGT-FQEVSTJZSA-N
XLogP3.34
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
ethyl 2-[3-(2-methylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]acetate
CID 46061258
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990503
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42863287
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990834) is 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is Cc1ccc(C(=O)Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccccc2C)c(C)c1.
What is the InChIKey of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is NNEKCHHITNGIGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-10-11-21(19(3)13-17)23(32)15-29-16-28-25-24(29)26(33)30(14-20-8-6-12-35-20)27(34)31(25)22-9-5-4-7-18(22)2/h4-5,7,9-11,13,16,20H,6,8,12,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).