3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

C20H18BrN5O3S — CID 137278904

IUPAC3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C20H18BrN5O3S/c1-2-28-15-10-16(30-18(15)19-25-20(27)29-26-19)14-9-17(24-11-23-14)22-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyCHCZZTLSNDDLBL-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.36
Rot. Bonds8

About 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137278904) has the molecular formula C20H18BrN5O3S and a molecular weight of 488.37 g/mol. Its IUPAC name is 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137278904
Molecular FormulaC20H18BrN5O3S
Molecular Weight488.37 g/mol
Exact Mass487.03
IUPAC Name3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C20H18BrN5O3S/c1-2-28-15-10-16(30-18(15)19-25-20(27)29-26-19)14-9-17(24-11-23-14)22-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyCHCZZTLSNDDLBL-UHFFFAOYSA-N
XLogP4.36
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278847
3-[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278871
3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278918
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278795
[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
CID 135380225
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
CID 135381280
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid
CID 135381005
6-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
CID 156758517
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922417

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137278904) is 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is CCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CHCZZTLSNDDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3S/c1-2-28-15-10-16(30-18(15)19-25-20(27)29-26-19)14-9-17(24-11-23-14)22-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 488.37 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137278904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).