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

C18H18ClN5O5 — CID 3677098

IUPAC[2-(2-chloro-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)c(Cl)c1
InChIInChI=1S/C18H18ClN5O5/c1-10-4-5-12(11(19)6-10)21-13(25)8-29-14(26)7-24-9-20-16-15(24)17(27)23(3)18(28)22(16)2/h4-6,9H,7-8H2,1-3H3,(H,21,25)
InChIKeyMEMMCPXQESOVRX-UHFFFAOYSA-N
MW419.83 g/mol
LogP0.58
Rot. Bonds5

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3677098) has the molecular formula C18H18ClN5O5 and a molecular weight of 419.83 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3677098
Molecular FormulaC18H18ClN5O5
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name[2-(2-chloro-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)c(Cl)c1
InChIInChI=1S/C18H18ClN5O5/c1-10-4-5-12(11(19)6-10)21-13(25)8-29-14(26)7-24-9-20-16-15(24)17(27)23(3)18(28)22(16)2/h4-6,9H,7-8H2,1-3H3,(H,21,25)
InChIKeyMEMMCPXQESOVRX-UHFFFAOYSA-N
XLogP0.58
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4802174
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3961453
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632697
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4622089
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525668
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3677098) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(2-chloro-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)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is MEMMCPXQESOVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O5/c1-10-4-5-12(11(19)6-10)21-13(25)8-29-14(26)7-24-9-20-16-15(24)17(27)23(3)18(28)22(16)2/h4-6,9H,7-8H2,1-3H3,(H,21,25).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 419.83 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3677098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).