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

C16H16Cl2N4O2 — CID 44580006

IUPAC8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3ccc(Cl)c(Cl)c3)N2C)N(C)C1=O
InChIInChI=1S/C16H16Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8,13-14H,1-3H3/b7-5+
InChIKeyVOSPMAIPFZNKCO-FNORWQNLSA-N
MW367.24 g/mol
LogP2.57
Rot. Bonds2

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

8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 44580006) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
PubChem CID44580006
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3ccc(Cl)c(Cl)c3)N2C)N(C)C1=O
InChIInChI=1S/C16H16Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8,13-14H,1-3H3/b7-5+
InChIKeyVOSPMAIPFZNKCO-FNORWQNLSA-N
XLogP2.57
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (CID 44580006) is 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(/C=C/c3ccc(Cl)c(Cl)c3)N2C)N(C)C1=O.
What is the InChIKey of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is VOSPMAIPFZNKCO-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8,13-14H,1-3H3/b7-5+.
What are the key properties of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 367.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 44580006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).