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'}

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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).