1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C19H22N4O5 — CID 5461878

IUPAC1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2[11CH3])cc(OC)c1OC
InChIInChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+/i1-1
InChIKeyKIAYWZXEAJWSGJ-NWHGENIKSA-N
MW385.41 g/mol
LogP1.17
Rot. Bonds5

About 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 5461878) has the molecular formula C19H22N4O5 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID5461878
Molecular FormulaC19H22N4O5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2[11CH3])cc(OC)c1OC
InChIInChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+/i1-1
InChIKeyKIAYWZXEAJWSGJ-NWHGENIKSA-N
XLogP1.17
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione 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

1,3-dimethyl-7-prop-2-ynyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 10024537
8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 3074104
tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate
CID 69329627
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 71717928
8-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073663
1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 70094962
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 5461878) is 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2[11CH3])cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is KIAYWZXEAJWSGJ-NWHGENIKSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+/i1-1.
What are the key properties of 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 385.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 5461878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).