1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione

C16H18N4O2 — CID 44579920

IUPAC1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3ccccc3)N2C)N(C)C1=O
InChIInChI=1S/C16H18N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10,13-14H,1-3H3/b10-9+
InChIKeyMYLQBFVRHQKMRF-MDZDMXLPSA-N
MW298.35 g/mol
LogP1.26
Rot. Bonds2

About 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione

1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione (PubChem CID 44579920) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione
PubChem CID44579920
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3ccccc3)N2C)N(C)C1=O
InChIInChI=1S/C16H18N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10,13-14H,1-3H3/b10-9+
InChIKeyMYLQBFVRHQKMRF-MDZDMXLPSA-N
XLogP1.26
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione (CID 44579920) is 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(/C=C/c3ccccc3)N2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is MYLQBFVRHQKMRF-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-18-12(10-9-11-7-5-4-6-8-11)17-14-13(18)15(21)20(3)16(22)19(14)2/h4-10,13-14H,1-3H3/b10-9+.
What are the key properties of 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione?
1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 298.35 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[(E)-2-phenylethenyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 44579920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).