8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

C23H25N5O3 — CID 3369570

IUPAC8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H25N5O3/c1-26(15-17-7-5-4-6-8-17)22-24-20-19(21(29)25-23(30)27(20)2)28(22)14-13-16-9-11-18(31-3)12-10-16/h4-12H,13-15H2,1-3H3,(H,25,29,30)
InChIKeyXSNDFAPDCHMVAN-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.31
Rot. Bonds7

About 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione

8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 3369570) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
PubChem CID3369570
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H25N5O3/c1-26(15-17-7-5-4-6-8-17)22-24-20-19(21(29)25-23(30)27(20)2)28(22)14-13-16-9-11-18(31-3)12-10-16/h4-12H,13-15H2,1-3H3,(H,25,29,30)
InChIKeyXSNDFAPDCHMVAN-UHFFFAOYSA-N
XLogP2.31
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 6293536
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 135609043
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione (CID 3369570) is 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is COc1ccc(CCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is XSNDFAPDCHMVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-26(15-17-7-5-4-6-8-17)22-24-20-19(21(29)25-23(30)27(20)2)28(22)14-13-16-9-11-18(31-3)12-10-16/h4-12H,13-15H2,1-3H3,(H,25,29,30).
What are the key properties of 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).