4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde

C16H16N4O4 — CID 162654602

IUPAC4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
SMILESCCn1c(Oc2ccc(C=O)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-4-20-12-13(18(2)16(23)19(3)14(12)22)17-15(20)24-11-7-5-10(9-21)6-8-11/h5-9H,4H2,1-3H3
InChIKeyAHPIIXKBHUCZJM-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.06
Rot. Bonds4

About 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde

4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde (PubChem CID 162654602) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde.

Molecular Properties

Compound Name4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
PubChem CID162654602
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
SMILESCCn1c(Oc2ccc(C=O)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-4-20-12-13(18(2)16(23)19(3)14(12)22)17-15(20)24-11-7-5-10(9-21)6-8-11/h5-9H,4H2,1-3H3
InChIKeyAHPIIXKBHUCZJM-UHFFFAOYSA-N
XLogP1.06
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
CID 4236224
7-ethyl-1,3-dimethyl-8-quinolin-8-yloxypurine-2,6-dione
CID 5300284
8-(4-bromophenoxy)-1,3,7-trimethylpurine-2,6-dione
CID 21234463
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-(3-ethylheptyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3389763
2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde
CID 3594138
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde?
The IUPAC name of 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde (CID 162654602) is 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde.
What is the SMILES notation for 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde?
The canonical SMILES for 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde is CCn1c(Oc2ccc(C=O)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde?
The InChIKey is AHPIIXKBHUCZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-4-20-12-13(18(2)16(23)19(3)14(12)22)17-15(20)24-11-7-5-10(9-21)6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde?
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde has a molecular weight of 328.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde is sourced from PubChem (CID 162654602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).