2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde

C17H16N4O4 — CID 3594138

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde
SMILESC=CCn1c(Oc2ccccc2C=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H16N4O4/c1-4-9-21-13-14(19(2)17(24)20(3)15(13)23)18-16(21)25-12-8-6-5-7-11(12)10-22/h4-8,10H,1,9H2,2-3H3
InChIKeyJMIBPGJNWGHBNV-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.22
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde

2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde (PubChem CID 3594138) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde
PubChem CID3594138
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde
SMILESC=CCn1c(Oc2ccccc2C=O)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H16N4O4/c1-4-9-21-13-14(19(2)17(24)20(3)15(13)23)18-16(21)25-12-8-6-5-7-11(12)10-22/h4-8,10H,1,9H2,2-3H3
InChIKeyJMIBPGJNWGHBNV-UHFFFAOYSA-N
XLogP1.22
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-1,3-dimethyl-8-quinolin-8-yloxypurine-2,6-dione
CID 5300284
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
4-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)oxybenzaldehyde
CID 162654602
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
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
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
8-(2,5-dimethylphenoxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3730046

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde (CID 3594138) is 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde is C=CCn1c(Oc2ccccc2C=O)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde?
The InChIKey is JMIBPGJNWGHBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-4-9-21-13-14(19(2)17(24)20(3)15(13)23)18-16(21)25-12-8-6-5-7-11(12)10-22/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde?
2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde has a molecular weight of 340.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)oxybenzaldehyde is sourced from PubChem (CID 3594138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).