2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide

C20H20N8O4 — CID 136822504

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N8O4/c1-26-18-17(19(30)27(2)20(26)31)28(11-21-18)10-15(29)24-22-8-13-9-23-25-16(13)12-4-6-14(32-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,25)(H,24,29)/b22-8-
InChIKeyYFPRSAQLACBMJQ-UYOCIXKTSA-N
MW436.43 g/mol
LogP-0.02
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 136822504) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
PubChem CID136822504
Molecular FormulaC20H20N8O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H20N8O4/c1-26-18-17(19(30)27(2)20(26)31)28(11-21-18)10-15(29)24-22-8-13-9-23-25-16(13)12-4-6-14(32-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,25)(H,24,29)/b22-8-
InChIKeyYFPRSAQLACBMJQ-UYOCIXKTSA-N
XLogP-0.02
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]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-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 135439671
N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
CID 135647384
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135752364
N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1415005
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1417735
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
CID 3601077
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
2-(4-chlorophenoxy)-N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136807840
2-(4-chlorophenoxy)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 4176450

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide (CID 136822504) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is COc1ccc(-c2[nH]ncc2/C=N\NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
The InChIKey is YFPRSAQLACBMJQ-UYOCIXKTSA-N. The full InChI is InChI=1S/C20H20N8O4/c1-26-18-17(19(30)27(2)20(26)31)28(11-21-18)10-15(29)24-22-8-13-9-23-25-16(13)12-4-6-14(32-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,23,25)(H,24,29)/b22-8-.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 436.43 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 136822504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).