2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one

C17H11F5N4O3 — CID 172765651

IUPAC2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(Oc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]c1=O
InChIInChI=1S/C17H11F5N4O3/c1-2-8-5-25-16(26-14(8)27)29-9-3-11(18)13(12(19)4-9)28-10-6-23-15(24-7-10)17(20,21)22/h3-7H,2H2,1H3,(H,25,26,27)
InChIKeyMGTCNLLASPSXQT-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.00
Rot. Bonds5

About 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one

2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 172765651) has the molecular formula C17H11F5N4O3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one
PubChem CID172765651
Molecular FormulaC17H11F5N4O3
Molecular Weight414.29 g/mol
Exact Mass414.08
IUPAC Name2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(Oc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]c1=O
InChIInChI=1S/C17H11F5N4O3/c1-2-8-5-25-16(26-14(8)27)29-9-3-11(18)13(12(19)4-9)28-10-6-23-15(24-7-10)17(20,21)22/h3-7H,2H2,1H3,(H,25,26,27)
InChIKeyMGTCNLLASPSXQT-UHFFFAOYSA-N
XLogP4.00
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one (CID 172765651) is 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one is CCc1cnc(Oc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]c1=O.
What is the InChIKey of 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is MGTCNLLASPSXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N4O3/c1-2-8-5-25-16(26-14(8)27)29-9-3-11(18)13(12(19)4-9)28-10-6-23-15(24-7-10)17(20,21)22/h3-7H,2H2,1H3,(H,25,26,27).
What are the key properties of 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one?
2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 414.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenoxy]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 172765651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).