8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

C17H17ClN4O2 — CID 3074141

IUPAC8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3cccc(Cl)c3)nc2n(CC)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyXRHGUKRFVFFMOA-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.75
Rot. Bonds4

About 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 3074141) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
PubChem CID3074141
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3cccc(Cl)c3)nc2n(CC)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyXRHGUKRFVFFMOA-UHFFFAOYSA-N
XLogP2.75
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (CID 3074141) is 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C=Cc3cccc(Cl)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is XRHGUKRFVFFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 344.80 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3074141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).