N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C21H22ClN7O3 — CID 71290082

IUPACN-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1cc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n(C)c2C)ccc1Cl
InChIInChI=1S/C21H22ClN7O3/c1-11-8-13(6-7-14(11)22)16-12(2)26(3)20(25-16)24-15(30)9-29-10-23-18-17(29)19(31)28(5)21(32)27(18)4/h6-8,10H,9H2,1-5H3,(H,24,25,30)
InChIKeySUFAFVMDCUZZBE-UHFFFAOYSA-N
MW455.91 g/mol
LogP1.74
Rot. Bonds4

About N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 71290082) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID71290082
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC NameN-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1cc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n(C)c2C)ccc1Cl
InChIInChI=1S/C21H22ClN7O3/c1-11-8-13(6-7-14(11)22)16-12(2)26(3)20(25-16)24-15(30)9-29-10-23-18-17(29)19(31)28(5)21(32)27(18)4/h6-8,10H,9H2,1-5H3,(H,24,25,30)
InChIKeySUFAFVMDCUZZBE-UHFFFAOYSA-N
XLogP1.74
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43989085
N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide
CID 134444428
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 58312054
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635818
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 71290082) is N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cc1cc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n(C)c2C)ccc1Cl.
What is the InChIKey of N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is SUFAFVMDCUZZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-11-8-13(6-7-14(11)22)16-12(2)26(3)20(25-16)24-15(30)9-29-10-23-18-17(29)19(31)28(5)21(32)27(18)4/h6-8,10H,9H2,1-5H3,(H,24,25,30).
What are the key properties of N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 455.91 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 71290082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).