8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione

C23H30N6O4 — CID 2990290

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1
InChIInChI=1S/C23H30N6O4/c1-15(16(2)30)29-19(24-21-20(29)22(31)26(4)23(32)25(21)3)14-27-10-12-28(13-11-27)17-6-8-18(33-5)9-7-17/h6-9,15H,10-14H2,1-5H3
InChIKeyMJUFUFCODGSLDB-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.91
Rot. Bonds6

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione (PubChem CID 2990290) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
PubChem CID2990290
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1
InChIInChI=1S/C23H30N6O4/c1-15(16(2)30)29-19(24-21-20(29)22(31)26(4)23(32)25(21)3)14-27-10-12-28(13-11-27)17-6-8-18(33-5)9-7-17/h6-9,15H,10-14H2,1-5H3
InChIKeyMJUFUFCODGSLDB-UHFFFAOYSA-N
XLogP0.91
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Phenoxymethyl-1,3-diethyl-7-methylxanthine (8c)
CID 74983104
8-Phenoxymethyl-1,3,7-triethylxanthine (8d)
CID 74983105
8-Phenoxymethylcaffeine (8a)
CID 70693292
7-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724640
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3117115
1,3-dimethyl-8-phenoxy-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CID 5022155
7-Allyl-8-(2-fluoro-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 5300120
8-[3-(Dimethylamino)phenoxy]-1,3,7-trimethylpurine-2,6-dione
CID 5300278

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione (CID 2990290) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C(C)=O)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The InChIKey is MJUFUFCODGSLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-15(16(2)30)29-19(24-21-20(29)22(31)26(4)23(32)25(21)3)14-27-10-12-28(13-11-27)17-6-8-18(33-5)9-7-17/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione has a molecular weight of 454.53 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione is sourced from PubChem (CID 2990290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).