N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C15H14Cl2N6O3 — CID 51266113

IUPACN-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cc(Cl)c(N)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C15H14Cl2N6O3/c1-21-6-19-13-12(21)14(25)23(15(26)22(13)2)5-10(24)20-7-3-8(16)11(18)9(17)4-7/h3-4,6H,5,18H2,1-2H3,(H,20,24)
InChIKeyXPLJSWMOCRRFTE-UHFFFAOYSA-N
MW397.22 g/mol
LogP0.96
Rot. Bonds3

About N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 51266113) has the molecular formula C15H14Cl2N6O3 and a molecular weight of 397.22 g/mol. Its IUPAC name is N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID51266113
Molecular FormulaC15H14Cl2N6O3
Molecular Weight397.22 g/mol
Exact Mass396.05
IUPAC NameN-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cc(Cl)c(N)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C15H14Cl2N6O3/c1-21-6-19-13-12(21)14(25)23(15(26)22(13)2)5-10(24)20-7-3-8(16)11(18)9(17)4-7/h3-4,6H,5,18H2,1-2H3,(H,20,24)
InChIKeyXPLJSWMOCRRFTE-UHFFFAOYSA-N
XLogP0.96
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 55958739
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708502
N-[1-(aminomethyl)cyclopentyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119564945

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 51266113) is N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1cc(Cl)c(N)c(Cl)c1)c(=O)n2C.
What is the InChIKey of N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is XPLJSWMOCRRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O3/c1-21-6-19-13-12(21)14(25)23(15(26)22(13)2)5-10(24)20-7-3-8(16)11(18)9(17)4-7/h3-4,6H,5,18H2,1-2H3,(H,20,24).
What are the key properties of N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 397.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 51266113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).