3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide

C18H19ClN6O4 — CID 9201799

IUPAC3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H19ClN6O4/c1-4-20-15(27)10-6-5-7-11(8-10)21-12(26)9-25-13-14(22-17(25)19)23(2)18(29)24(3)16(13)28/h5-8H,4,9H2,1-3H3,(H,20,27)(H,21,26)
InChIKeyWQBPGFBDKDCCLR-UHFFFAOYSA-N
MW418.84 g/mol
LogP0.48
Rot. Bonds5

About 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide

3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide (PubChem CID 9201799) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
PubChem CID9201799
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Name3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H19ClN6O4/c1-4-20-15(27)10-6-5-7-11(8-10)21-12(26)9-25-13-14(22-17(25)19)23(2)18(29)24(3)16(13)28/h5-8H,4,9H2,1-3H3,(H,20,27)(H,21,26)
InChIKeyWQBPGFBDKDCCLR-UHFFFAOYSA-N
XLogP0.48
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide 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

N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8018118
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
3-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-N-ethylbenzamide
CID 47077545
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
3-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-N-ethylbenzamide
CID 8986813
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 30301241

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide (CID 9201799) is 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide?
The InChIKey is WQBPGFBDKDCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-4-20-15(27)10-6-5-7-11(8-10)21-12(26)9-25-13-14(22-17(25)19)23(2)18(29)24(3)16(13)28/h5-8H,4,9H2,1-3H3,(H,20,27)(H,21,26).
What are the key properties of 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide?
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide has a molecular weight of 418.84 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 9201799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).