2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide

C18H17ClN6O3 — CID 6484601

IUPAC2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
SMILESCc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H17ClN6O3/c1-9-10(2)25-14-15(22(3)18(28)23(16(14)27)8-13(20)26)21-17(25)24(9)12-7-5-4-6-11(12)19/h4-7H,8H2,1-3H3,(H2,20,26)
InChIKeyFNULIMXLVAQEDS-UHFFFAOYSA-N
MW400.83 g/mol
LogP0.89
Rot. Bonds3

About 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide

2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide (PubChem CID 6484601) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
PubChem CID6484601
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide
SMILESCc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1-c1ccccc1Cl
InChIInChI=1S/C18H17ClN6O3/c1-9-10(2)25-14-15(22(3)18(28)23(16(14)27)8-13(20)26)21-17(25)24(9)12-7-5-4-6-11(12)19/h4-7H,8H2,1-3H3,(H2,20,26)
InChIKeyFNULIMXLVAQEDS-UHFFFAOYSA-N
XLogP0.89
TPSA109.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide with MolForge

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Related Compounds

methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
2-ethyl-6-(2-ethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615744
6-(2-aminophenyl)-2-[(4-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 44903732
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029432
4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16798013
2-butyl-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610339
6-(2-aminophenyl)-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16626477
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 6492641
2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 156714338
6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16615630
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888155
6-(2,3-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16619038

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide?
The IUPAC name of 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide (CID 6484601) is 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide.
What is the SMILES notation for 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide?
The canonical SMILES for 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide is Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1-c1ccccc1Cl.
What is the InChIKey of 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide?
The InChIKey is FNULIMXLVAQEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-9-10(2)25-14-15(22(3)18(28)23(16(14)27)8-13(20)26)21-17(25)24(9)12-7-5-4-6-11(12)19/h4-7H,8H2,1-3H3,(H2,20,26).
What are the key properties of 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide?
2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide has a molecular weight of 400.83 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetamide is sourced from PubChem (CID 6484601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).