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

C21H19BrFN5O3S — CID 137278918

IUPAC3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c(Br)cc3C)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C21H19BrFN5O3S/c1-3-30-16-9-17(32-19(16)20-27-21(29)31-28-20)15-8-18(26-10-25-15)24-5-4-12-7-14(23)13(22)6-11(12)2/h6-10H,3-5H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeySFPPOLYJLCGTTH-UHFFFAOYSA-N
MW520.38 g/mol
LogP4.81
Rot. Bonds8

About 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

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 (PubChem CID 137278918) has the molecular formula C21H19BrFN5O3S and a molecular weight of 520.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137278918
Molecular FormulaC21H19BrFN5O3S
Molecular Weight520.38 g/mol
Exact Mass519.04
IUPAC Name3-[5-[6-[2-(4-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(-c2cc(NCCc3cc(F)c(Br)cc3C)ncn2)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C21H19BrFN5O3S/c1-3-30-16-9-17(32-19(16)20-27-21(29)31-28-20)15-8-18(26-10-25-15)24-5-4-12-7-14(23)13(22)6-11(12)2/h6-10H,3-5H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeySFPPOLYJLCGTTH-UHFFFAOYSA-N
XLogP4.81
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(-c2cc(NCCc3cc(F)c(Br)cc3C)ncn2)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is SFPPOLYJLCGTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3S/c1-3-30-16-9-17(32-19(16)20-27-21(29)31-28-20)15-8-18(26-10-25-15)24-5-4-12-7-14(23)13(22)6-11(12)2/h6-10H,3-5H2,1-2H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 520.38 g/mol, XLogP of 4.81, 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-bromo-5-fluoro-2-methylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137278918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).