[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H21N5O7 — CID 3636120

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C19H21N5O7/c1-22-17-16(18(27)23(2)19(22)28)24(10-20-17)8-15(26)31-9-14(25)21-12-7-11(29-3)5-6-13(12)30-4/h5-7,10H,8-9H2,1-4H3,(H,21,25)
InChIKeyIJVXDJVDCZRYRT-UHFFFAOYSA-N
MW431.41 g/mol
LogP-0.37
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3636120) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3636120
Molecular FormulaC19H21N5O7
Molecular Weight431.41 g/mol
Exact Mass431.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C19H21N5O7/c1-22-17-16(18(27)23(2)19(22)28)24(10-20-17)8-15(26)31-9-14(25)21-12-7-11(29-3)5-6-13(12)30-4/h5-7,10H,8-9H2,1-4H3,(H,21,25)
InChIKeyIJVXDJVDCZRYRT-UHFFFAOYSA-N
XLogP-0.37
TPSA135.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(2,5-dimethoxyanilino)-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

Related Compounds

[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-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3677098
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
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-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4802174
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[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-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3636120) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COc1ccc(OC)c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is IJVXDJVDCZRYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-22-17-16(18(27)23(2)19(22)28)24(10-20-17)8-15(26)31-9-14(25)21-12-7-11(29-3)5-6-13(12)30-4/h5-7,10H,8-9H2,1-4H3,(H,21,25).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 431.41 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3636120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).