8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C50H61N19O12 — CID 165073418

IUPAC8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESC.CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC=N2.Cn1cnc2[nH]c(=O)[nH]c(=O)c21.Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N4O4.C8H10N4O2.C8H9N3O2.C7H8N4O2.C6H6N4O2.CH4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-5(3-4-9-6)7(12)11(2)8(10)13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-2-7-4-3(10)5(11)9-6(12)8-4;/h8-12H,6-7H2,1-5H3;4H,1-3H3;4H,3H2,1-2H3;3H,1-2H3,(H,9,12,13);2H,1H3,(H2,8,9,11,12);1H4/b11-9+;;;;;
InChIKeyTXGCTBBCSMHNTC-DZXUWWTHSA-N
MW1120.16 g/mol
LogP-1.02
Rot. Bonds6

About 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 165073418) has the molecular formula C50H61N19O12 and a molecular weight of 1120.16 g/mol. Its IUPAC name is 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID165073418
Molecular FormulaC50H61N19O12
Molecular Weight1120.16 g/mol
Exact Mass1119.47
IUPAC Name8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESC.CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC=N2.Cn1cnc2[nH]c(=O)[nH]c(=O)c21.Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N4O4.C8H10N4O2.C8H9N3O2.C7H8N4O2.C6H6N4O2.CH4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-5(3-4-9-6)7(12)11(2)8(10)13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-2-7-4-3(10)5(11)9-6(12)8-4;/h8-12H,6-7H2,1-5H3;4H,1-3H3;4H,3H2,1-2H3;3H,1-2H3,(H,9,12,13);2H,1H3,(H2,8,9,11,12);1H4/b11-9+;;;;;
InChIKeyTXGCTBBCSMHNTC-DZXUWWTHSA-N
XLogP-1.02
TPSA354.68 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-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

8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 56666074
7-[(2,3-Dimethoxyphenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 157594129
tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)
CID 139197632
N-[(2,3-dimethoxyphenyl)methyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;3,7-dimethyl-1-(11-oxo-11-piperidin-1-ylundecyl)purine-2,6-dione
CID 53655359
bis(3,7-dimethyl-1-[11-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]undecyl]purine-2,6-dione);1-[11-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]undecyl]-3,7-dimethylpurine-2,6-dione
CID 53778593
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione
CID 54386143
N-[2-(diethylamino)ethyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide;10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-3,4,5-trimethoxybenzamide
CID 54484532
CID 123185320
CID 123185320
2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123721210
8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-1-prop-2-ynyl-7H-purine-2,6-dione
CID 158941085
3-Bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione
CID 159612530
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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 165073418) is 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is C.CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC=N2.Cn1cnc2[nH]c(=O)[nH]c(=O)c21.Cn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is TXGCTBBCSMHNTC-DZXUWWTHSA-N. The full InChI is InChI=1S/C20H24N4O4.C8H10N4O2.C8H9N3O2.C7H8N4O2.C6H6N4O2.CH4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-10-6-5(3-4-9-6)7(12)11(2)8(10)13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-2-7-4-3(10)5(11)9-6(12)8-4;/h8-12H,6-7H2,1-5H3;4H,1-3H3;4H,3H2,1-2H3;3H,1-2H3,(H,9,12,13);2H,1H3,(H2,8,9,11,12);1H4/b11-9+;;;;;.
What are the key properties of 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 1120.16 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione;3,7-dimethylpurine-2,6-dione;1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane;7-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 165073418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).