3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione

C18H20N4O2 — CID 46047741

IUPAC3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C18H20N4O2/c1-5-10-20-17(23)15-16(19-11-21(15)12(2)3)22(18(20)24)14-9-7-6-8-13(14)4/h5-9,11-12H,1,10H2,2-4H3
InChIKeyYIVIOOQLNZAVFX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.42
Rot. Bonds4

About 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione

3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047741) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
PubChem CID46047741
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O
InChIInChI=1S/C18H20N4O2/c1-5-10-20-17(23)15-16(19-11-21(15)12(2)3)22(18(20)24)14-9-7-6-8-13(14)4/h5-9,11-12H,1,10H2,2-4H3
InChIKeyYIVIOOQLNZAVFX-UHFFFAOYSA-N
XLogP2.42
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-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

7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-propan-2-ylpurine-2,6-dione
CID 46062133
1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060788
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
CID 46047115
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463
3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047312
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16798013
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione (CID 46047741) is 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2C(C)C)n(-c2ccccc2C)c1=O.
What is the InChIKey of 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is YIVIOOQLNZAVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-5-10-20-17(23)15-16(19-11-21(15)12(2)3)22(18(20)24)14-9-7-6-8-13(14)4/h5-9,11-12H,1,10H2,2-4H3.
What are the key properties of 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione?
3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 324.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).