1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

C23H24N4O3 — CID 46047381

IUPAC1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O3/c1-3-4-14-26-22(28)20-21(27(23(26)29)18-8-6-5-7-9-18)24-16-25(20)15-17-10-12-19(30-2)13-11-17/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyJLQNQRXJZCILOF-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.21
Rot. Bonds7

About 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 46047381) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
PubChem CID46047381
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O3/c1-3-4-14-26-22(28)20-21(27(23(26)29)18-8-6-5-7-9-18)24-16-25(20)15-17-10-12-19(30-2)13-11-17/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyJLQNQRXJZCILOF-UHFFFAOYSA-N
XLogP3.21
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
8-(3-Methoxybenzyloxy)caffeine
CID 658198
8-Cyclohexylamino-1,3-diethyl-7-(4-hydroxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 10070215
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (CID 46047381) is 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The InChIKey is JLQNQRXJZCILOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-4-14-26-22(28)20-21(27(23(26)29)18-8-6-5-7-9-18)24-16-25(20)15-17-10-12-19(30-2)13-11-17/h5-13,16H,3-4,14-15H2,1-2H3.
What are the key properties of 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 46047381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).