(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H20N4O6 — CID 3665042

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N4O6/c1-11(24)12-5-6-14(28-4)13(7-12)9-29-15(25)8-23-10-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-7,10H,8-9H2,1-4H3
InChIKeyQHYRQIYDDQTDJP-UHFFFAOYSA-N
MW400.39 g/mol
LogP0.39
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3665042) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3665042
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N4O6/c1-11(24)12-5-6-14(28-4)13(7-12)9-29-15(25)8-23-10-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-7,10H,8-9H2,1-4H3
InChIKeyQHYRQIYDDQTDJP-UHFFFAOYSA-N
XLogP0.39
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5-acetyl-2-methoxyphenyl)methyl 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 (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3665042) is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is COc1ccc(C(C)=O)cc1COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is QHYRQIYDDQTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-11(24)12-5-6-14(28-4)13(7-12)9-29-15(25)8-23-10-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-7,10H,8-9H2,1-4H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 400.39 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).