N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide

C23H22N6O4 — CID 2211133

IUPACN-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1
InChIInChI=1S/C23H22N6O4/c1-14-7-4-5-10-17(14)20(31)26-16-9-6-8-15(11-16)25-18(30)12-29-13-24-19-21(29)27(2)23(33)28(3)22(19)32/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyJTTRXPHNTYBPRQ-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.63
Rot. Bonds5

About N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide

N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide (PubChem CID 2211133) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide
PubChem CID2211133
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC NameN-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1
InChIInChI=1S/C23H22N6O4/c1-14-7-4-5-10-17(14)20(31)26-16-9-6-8-15(11-16)25-18(30)12-29-13-24-19-21(29)27(2)23(33)28(3)22(19)32/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyJTTRXPHNTYBPRQ-UHFFFAOYSA-N
XLogP1.63
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 1288575
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
CID 2956330
N-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]butanamide
CID 87026199
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439404
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063
N-(3,4-dichlorophenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27873306
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide (CID 2211133) is N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1.
What is the InChIKey of N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide?
The InChIKey is JTTRXPHNTYBPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14-7-4-5-10-17(14)20(31)26-16-9-6-8-15(11-16)25-18(30)12-29-13-24-19-21(29)27(2)23(33)28(3)22(19)32/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide?
N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide has a molecular weight of 446.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 2211133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).