2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

C22H10ClF8N3O2S — CID 24891222

IUPAC2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccc(Cl)s2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H10ClF8N3O2S/c23-16-6-5-15(37-16)18-33-19(35-9-1-3-13(24)11(7-9)21(26,27)28)17(32)20(34-18)36-10-2-4-14(25)12(8-10)22(29,30)31/h1-8H,32H2
InChIKeyQBXZDUGYGDLDPI-UHFFFAOYSA-N
MW567.85 g/mol
LogP8.34
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (PubChem CID 24891222) has the molecular formula C22H10ClF8N3O2S and a molecular weight of 567.85 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
PubChem CID24891222
Molecular FormulaC22H10ClF8N3O2S
Molecular Weight567.85 g/mol
Exact Mass567.01
IUPAC Name2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccc(Cl)s2)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H10ClF8N3O2S/c23-16-6-5-15(37-16)18-33-19(35-9-1-3-13(24)11(7-9)21(26,27)28)17(32)20(34-18)36-10-2-4-14(25)12(8-10)22(29,30)31/h1-8H,32H2
InChIKeyQBXZDUGYGDLDPI-UHFFFAOYSA-N
XLogP8.34
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (CID 24891222) is 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(-c2ccc(Cl)s2)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The InChIKey is QBXZDUGYGDLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10ClF8N3O2S/c23-16-6-5-15(37-16)18-33-19(35-9-1-3-13(24)11(7-9)21(26,27)28)17(32)20(34-18)36-10-2-4-14(25)12(8-10)22(29,30)31/h1-8H,32H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine has a molecular weight of 567.85 g/mol, XLogP of 8.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is sourced from PubChem (CID 24891222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).