7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione

C13H18N4O2 — CID 10378028

IUPAC7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione
SMILESC=CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C13H18N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyCDPLOYJOJXNIRU-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.88
Rot. Bonds5

About 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione

7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione (PubChem CID 10378028) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione
PubChem CID10378028
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione
SMILESC=CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C13H18N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyCDPLOYJOJXNIRU-UHFFFAOYSA-N
XLogP0.88
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione 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

1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328

Frequently Asked Questions

What is the IUPAC name of 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione (CID 10378028) is 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione is C=CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC.
What is the InChIKey of 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione?
The InChIKey is CDPLOYJOJXNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione?
7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione has a molecular weight of 262.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10378028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).