1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

C16H16N4O2 — CID 5395996

IUPAC1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C/C=C/c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O2/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyRJNUFOUBHWPPMX-RMKNXTFCSA-N
MW296.33 g/mol
LogP1.15
Rot. Bonds3

About 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (PubChem CID 5395996) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
PubChem CID5395996
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C/C=C/c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H16N4O2/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyRJNUFOUBHWPPMX-RMKNXTFCSA-N
XLogP1.15
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176363
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(1-phenylpropan-2-yl)-[(E)-3-phenylprop-2-enyl]azanium bromide
CID 110176355
3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 7772208
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 75382006
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 7011362
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (CID 5395996) is 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2C/C=C/c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The InChIKey is RJNUFOUBHWPPMX-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+.
What are the key properties of 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is sourced from PubChem (CID 5395996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).