1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one

C18H15ClN6O2 — CID 127031917

IUPAC1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one
SMILESC/C(=C\c1nc(Cn2cnc3ncn(C)c3c2=O)no1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-15-22-14(23-27-15)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
InChIKeyGMKXACFKVYHBLC-YRNVUSSQSA-N
MW382.81 g/mol
LogP2.78
Rot. Bonds4

About 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one

1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one (PubChem CID 127031917) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one
PubChem CID127031917
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one
SMILESC/C(=C\c1nc(Cn2cnc3ncn(C)c3c2=O)no1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-15-22-14(23-27-15)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
InChIKeyGMKXACFKVYHBLC-YRNVUSSQSA-N
XLogP2.78
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one with MolForge

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Related Compounds

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CID 5353365
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
AM-0902
CID 73297271
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethyl-7-(111C)methylpurine-2,6-dione
CID 5462118
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CID 706880
8-[2-(4-Chloro-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 15170860
US10711004, Example 225
CID 142422473
1-(4-chlorobenzyl)-3,7-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 662349
(E)-8-(3-Chlorostyryl)-1,3-diethyl-7-methylxanthine (6a)
CID 6448909
8-[(E)-2-(3-Chloro-phenyl)-vinyl]-3,7-dimethyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 11111132
3-[[3-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one
CID 127030939

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one (CID 127031917) is 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one is C/C(=C\c1nc(Cn2cnc3ncn(C)c3c2=O)no1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one?
The InChIKey is GMKXACFKVYHBLC-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-15-22-14(23-27-15)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+.
What are the key properties of 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one?
1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one has a molecular weight of 382.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 127031917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).