2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one

C21H20F3N3O4 — CID 118486546

IUPAC2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(OCCc2ccc(Oc3ccc(N)c(OC(F)(F)F)c3)cc2)[nH]c1=O
InChIInChI=1S/C21H20F3N3O4/c1-2-14-12-26-20(27-19(14)28)29-10-9-13-3-5-15(6-4-13)30-16-7-8-17(25)18(11-16)31-21(22,23)24/h3-8,11-12H,2,9-10,25H2,1H3,(H,26,27,28)
InChIKeyCMLBZKLPSGNPCZ-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.23
Rot. Bonds8

About 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one

2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 118486546) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one
PubChem CID118486546
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(OCCc2ccc(Oc3ccc(N)c(OC(F)(F)F)c3)cc2)[nH]c1=O
InChIInChI=1S/C21H20F3N3O4/c1-2-14-12-26-20(27-19(14)28)29-10-9-13-3-5-15(6-4-13)30-16-7-8-17(25)18(11-16)31-21(22,23)24/h3-8,11-12H,2,9-10,25H2,1H3,(H,26,27,28)
InChIKeyCMLBZKLPSGNPCZ-UHFFFAOYSA-N
XLogP4.23
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one (CID 118486546) is 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one is CCc1cnc(OCCc2ccc(Oc3ccc(N)c(OC(F)(F)F)c3)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is CMLBZKLPSGNPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-2-14-12-26-20(27-19(14)28)29-10-9-13-3-5-15(6-4-13)30-16-7-8-17(25)18(11-16)31-21(22,23)24/h3-8,11-12H,2,9-10,25H2,1H3,(H,26,27,28).
What are the key properties of 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one?
2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 435.40 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 118486546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).