7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione

C20H27N5O4 — CID 3040797

IUPAC7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CCN(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C20H27N5O4/c1-22(9-8-14-6-7-15(28-4)16(12-14)29-5)10-11-25-13-21-18-17(25)19(26)24(3)20(27)23(18)2/h6-7,12-13H,8-11H2,1-5H3
InChIKeyGWYPFVFHHMHLAW-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.63
Rot. Bonds8

About 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3040797) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3040797
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CCN(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C20H27N5O4/c1-22(9-8-14-6-7-15(28-4)16(12-14)29-5)10-11-25-13-21-18-17(25)19(26)24(3)20(27)23(18)2/h6-7,12-13H,8-11H2,1-5H3
InChIKeyGWYPFVFHHMHLAW-UHFFFAOYSA-N
XLogP0.63
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
CID 110175749
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 6342638
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379
9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4898875
5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16802545
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 3040797) is 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(CCN(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GWYPFVFHHMHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-22(9-8-14-6-7-15(28-4)16(12-14)29-5)10-11-25-13-21-18-17(25)19(26)24(3)20(27)23(18)2/h6-7,12-13H,8-11H2,1-5H3.
What are the key properties of 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 0.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3040797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).