3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde

C21H17BrN4O4 — CID 90403699

IUPAC3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde
SMILESCn1c(=O)c2c(nc(Oc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H17BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,12H,11H2,1-2H3
InChIKeyZXVSJMFCFULHJA-UHFFFAOYSA-N
MW469.30 g/mol
LogP2.85
Rot. Bonds5

About 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde (PubChem CID 90403699) has the molecular formula C21H17BrN4O4 and a molecular weight of 469.30 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde
PubChem CID90403699
Molecular FormulaC21H17BrN4O4
Molecular Weight469.30 g/mol
Exact Mass468.04
IUPAC Name3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde
SMILESCn1c(=O)c2c(nc(Oc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C21H17BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,12H,11H2,1-2H3
InChIKeyZXVSJMFCFULHJA-UHFFFAOYSA-N
XLogP2.85
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde 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

7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-bromo-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 659212
7-(3-Bromo-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 11497051
7-benzyl-3-(3-bromo-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 44459333
(11R,15S)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-ethyl-4-methoxy-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 44459469
7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 989638
methyl 3-{[1,3-dimethyl-2,6-dioxo-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate
CID 1493323
8-bromo-7-(2-(4-methoxyphenyl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 2999222
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
8-(2-Methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3709177
3-Benzyl-8-(5-bromo-2-methoxyphenyl)-7-methylpurine-2,6-dione
CID 4792884
7-[(3-Bromophenyl)methyl]-8-(2-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991263

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde?
The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde (CID 90403699) is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde.
What is the SMILES notation for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde?
The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde is Cn1c(=O)c2c(nc(Oc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde?
The InChIKey is ZXVSJMFCFULHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4/c1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde?
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde has a molecular weight of 469.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde is sourced from PubChem (CID 90403699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).