[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C18H19N5O5 — CID 4577564

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H19N5O5/c1-11-4-6-12(7-5-11)20-13(24)9-28-14(25)8-23-10-19-16-15(23)17(26)22(3)18(27)21(16)2/h4-7,10H,8-9H2,1-3H3,(H,20,24)
InChIKeyICOUCUWJZJTPMW-UHFFFAOYSA-N
MW385.38 g/mol
LogP-0.08
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4577564) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID4577564
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H19N5O5/c1-11-4-6-12(7-5-11)20-13(24)9-28-14(25)8-23-10-19-16-15(23)17(26)22(3)18(27)21(16)2/h4-7,10H,8-9H2,1-3H3,(H,20,24)
InChIKeyICOUCUWJZJTPMW-UHFFFAOYSA-N
XLogP-0.08
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4577564) is [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is ICOUCUWJZJTPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-11-4-6-12(7-5-11)20-13(24)9-28-14(25)8-23-10-19-16-15(23)17(26)22(3)18(27)21(16)2/h4-7,10H,8-9H2,1-3H3,(H,20,24).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 385.38 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4577564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).