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

C23H13F8N3O2S — CID 24891224

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine
SMILESCc1ccsc1-c1nc(Oc2ccc(F)c(C(F)(F)F)c2)c(N)c(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H13F8N3O2S/c1-10-6-7-37-18(10)19-33-20(35-11-2-4-15(24)13(8-11)22(26,27)28)17(32)21(34-19)36-12-3-5-16(25)14(9-12)23(29,30)31/h2-9H,32H2,1H3
InChIKeyAWDGEQOVKRSLHU-UHFFFAOYSA-N
MW547.43 g/mol
LogP8.00
Rot. Bonds5

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

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine (PubChem CID 24891224) has the molecular formula C23H13F8N3O2S and a molecular weight of 547.43 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine
PubChem CID24891224
Molecular FormulaC23H13F8N3O2S
Molecular Weight547.43 g/mol
Exact Mass547.06
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine
SMILESCc1ccsc1-c1nc(Oc2ccc(F)c(C(F)(F)F)c2)c(N)c(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H13F8N3O2S/c1-10-6-7-37-18(10)19-33-20(35-11-2-4-15(24)13(8-11)22(26,27)28)17(32)21(34-19)36-12-3-5-16(25)14(9-12)23(29,30)31/h2-9H,32H2,1H3
InChIKeyAWDGEQOVKRSLHU-UHFFFAOYSA-N
XLogP8.00
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine (CID 24891224) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine is Cc1ccsc1-c1nc(Oc2ccc(F)c(C(F)(F)F)c2)c(N)c(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine?
The InChIKey is AWDGEQOVKRSLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F8N3O2S/c1-10-6-7-37-18(10)19-33-20(35-11-2-4-15(24)13(8-11)22(26,27)28)17(32)21(34-19)36-12-3-5-16(25)14(9-12)23(29,30)31/h2-9H,32H2,1H3.
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine has a molecular weight of 547.43 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(3-methylthiophen-2-yl)pyrimidin-5-amine is sourced from PubChem (CID 24891224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).