4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide

C16H16N6O3 — CID 74776516

IUPAC4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1c1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16N6O3/c1-8-7-21-11-13(20(2)16(25)19-14(11)24)18-15(21)22(8)10-5-3-9(4-6-10)12(17)23/h3-7,11,13H,1-2H3,(H2,17,23)(H,19,24,25)
InChIKeyMSUKGJJSGFANDL-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.01
Rot. Bonds2

About 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide

4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide (PubChem CID 74776516) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide.

Molecular Properties

Compound Name4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide
PubChem CID74776516
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1c1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16N6O3/c1-8-7-21-11-13(20(2)16(25)19-14(11)24)18-15(21)22(8)10-5-3-9(4-6-10)12(17)23/h3-7,11,13H,1-2H3,(H2,17,23)(H,19,24,25)
InChIKeyMSUKGJJSGFANDL-UHFFFAOYSA-N
XLogP0.01
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide with MolForge

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Related Compounds

6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305400
6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
6-[2-(diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
6-(3-anilinopropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328067
2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78305325
6-[2-(2,3-dimethylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 75264305
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73402359
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74757225
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258699

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide?
The IUPAC name of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide (CID 74776516) is 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide.
What is the SMILES notation for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide?
The canonical SMILES for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide?
The InChIKey is MSUKGJJSGFANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-8-7-21-11-13(20(2)16(25)19-14(11)24)18-15(21)22(8)10-5-3-9(4-6-10)12(17)23/h3-7,11,13H,1-2H3,(H2,17,23)(H,19,24,25).
What are the key properties of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide?
4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide has a molecular weight of 340.34 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)benzamide is sourced from PubChem (CID 74776516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).