7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione

C14H12N4O2 — CID 11550746

IUPAC7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione
SMILESCn1c(/C=C/c2ccccc2)nc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C14H12N4O2/c1-18-10(8-7-9-5-3-2-4-6-9)15-12-11(18)13(19)17-14(20)16-12/h2-8H,1H3,(H2,16,17,19,20)/b8-7+
InChIKeyBQVKNBWATSNJQM-BQYQJAHWSA-N
MW268.28 g/mol
LogP1.12
Rot. Bonds2

About 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione

7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione (PubChem CID 11550746) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione
PubChem CID11550746
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione
SMILESCn1c(/C=C/c2ccccc2)nc2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C14H12N4O2/c1-18-10(8-7-9-5-3-2-4-6-9)15-12-11(18)13(19)17-14(20)16-12/h2-8H,1H3,(H2,16,17,19,20)/b8-7+
InChIKeyBQVKNBWATSNJQM-BQYQJAHWSA-N
XLogP1.12
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione?
The IUPAC name of 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione (CID 11550746) is 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione.
What is the SMILES notation for 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione?
The canonical SMILES for 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione is Cn1c(/C=C/c2ccccc2)nc2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione?
The InChIKey is BQVKNBWATSNJQM-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-18-10(8-7-9-5-3-2-4-6-9)15-12-11(18)13(19)17-14(20)16-12/h2-8H,1H3,(H2,16,17,19,20)/b8-7+.
What are the key properties of 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione?
7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione has a molecular weight of 268.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[(E)-2-phenylethenyl]-3H-purine-2,6-dione is sourced from PubChem (CID 11550746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).