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

C20H19BrN6O2S — CID 146624162

IUPAC3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(N)n1
InChIInChI=1S/C20H19BrN6O2S/c1-2-28-15-10-16(30-18(15)19-26-20(22)29-27-19)14-9-17(25-11-24-14)23-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeySNYYOLKOUOALAW-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.65
Rot. Bonds8

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

3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine (PubChem CID 146624162) has the molecular formula C20H19BrN6O2S and a molecular weight of 487.38 g/mol. Its IUPAC name is 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
PubChem CID146624162
Molecular FormulaC20H19BrN6O2S
Molecular Weight487.38 g/mol
Exact Mass486.05
IUPAC Name3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(N)n1
InChIInChI=1S/C20H19BrN6O2S/c1-2-28-15-10-16(30-18(15)19-26-20(22)29-27-19)14-9-17(25-11-24-14)23-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeySNYYOLKOUOALAW-UHFFFAOYSA-N
XLogP4.65
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine (CID 146624162) is 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine is CCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1-c1noc(N)n1.
What is the InChIKey of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine?
The InChIKey is SNYYOLKOUOALAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2S/c1-2-28-15-10-16(30-18(15)19-26-20(22)29-27-19)14-9-17(25-11-24-14)23-8-7-12-3-5-13(21)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine?
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine has a molecular weight of 487.38 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 146624162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).