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

C17H17ClN4O2 — CID 10936876

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-9-22-16(23)14-15(21(2)17(22)24)20-13(19-14)8-7-11-5-4-6-12(18)10-11/h4-8,10H,3,9H2,1-2H3,(H,19,20)/b8-7+
InChIKeyUUFGUKMXVDXPEO-BQYQJAHWSA-N
MW344.80 g/mol
LogP2.66
Rot. Bonds4

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

8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione (PubChem CID 10936876) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
PubChem CID10936876
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-9-22-16(23)14-15(21(2)17(22)24)20-13(19-14)8-7-11-5-4-6-12(18)10-11/h4-8,10H,3,9H2,1-2H3,(H,19,20)/b8-7+
InChIKeyUUFGUKMXVDXPEO-BQYQJAHWSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
CID 3074141
8-[2-(3-bromo-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
CID 54544226
1,3-diethyl-8-[2-[3-(oxetan-3-yloxy)phenyl]ethenyl]-7H-purine-2,6-dione
CID 175006346
8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione
CID 10827758
8-[2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 3073672
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 5379237
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
CID 3074127
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 56972151
3-methyl-8-[(E)-2-phenylethenyl]-6-sulfanylidene-7H-purin-2-one
CID 10989733
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636
8-[2-[3-chloro-4-(oxan-4-yloxy)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
CID 175007541

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione (CID 10936876) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is UUFGUKMXVDXPEO-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-3-9-22-16(23)14-15(21(2)17(22)24)20-13(19-14)8-7-11-5-4-6-12(18)10-11/h4-8,10H,3,9H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 344.80 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 10936876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).