1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione

C14H13N5O3 — CID 167483210

IUPAC1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
SMILESCc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1N=O
InChIInChI=1S/C14H13N5O3/c1-7-4-5-8(6-9(7)17-22)11-15-10-12(16-11)18(2)14(21)19(3)13(10)20/h4-6H,1-3H3,(H,15,16)
InChIKeyGHRYHFXPKUERRU-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.33
Rot. Bonds2

About 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione

1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione (PubChem CID 167483210) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
PubChem CID167483210
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione
SMILESCc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1N=O
InChIInChI=1S/C14H13N5O3/c1-7-4-5-8(6-9(7)17-22)11-15-10-12(16-11)18(2)14(21)19(3)13(10)20/h4-6H,1-3H3,(H,15,16)
InChIKeyGHRYHFXPKUERRU-UHFFFAOYSA-N
XLogP1.33
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 14257884
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631506
8-[(3,4-dimethylanilino)diazenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4525125
8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631614
8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 136863765
N-[3-(dimethylamino)propyl]-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonamide
CID 110171679
8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
CID 135847569
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754
8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione (CID 167483210) is 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione is Cc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1N=O.
What is the InChIKey of 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione?
The InChIKey is GHRYHFXPKUERRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-7-4-5-8(6-9(7)17-22)11-15-10-12(16-11)18(2)14(21)19(3)13(10)20/h4-6H,1-3H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione?
1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione has a molecular weight of 299.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methyl-3-nitrosophenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 167483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).