5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride

C11H8ClF4N3O3 — CID 146291021

IUPAC5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.Nc1c(Oc2ccc(F)c(OC(F)(F)F)c2)nc[nH]c1=O
InChIInChI=1S/C11H7F4N3O3.ClH/c12-6-2-1-5(3-7(6)21-11(13,14)15)20-10-8(16)9(19)17-4-18-10;/h1-4H,16H2,(H,17,18,19);1H
InChIKeyXUBRDGUVPZWKPU-UHFFFAOYSA-N
MW341.65 g/mol
LogP2.60
Rot. Bonds3

About 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride

5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 146291021) has the molecular formula C11H8ClF4N3O3 and a molecular weight of 341.65 g/mol. Its IUPAC name is 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride
PubChem CID146291021
Molecular FormulaC11H8ClF4N3O3
Molecular Weight341.65 g/mol
Exact Mass341.02
IUPAC Name5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.Nc1c(Oc2ccc(F)c(OC(F)(F)F)c2)nc[nH]c1=O
InChIInChI=1S/C11H7F4N3O3.ClH/c12-6-2-1-5(3-7(6)21-11(13,14)15)20-10-8(16)9(19)17-4-18-10;/h1-4H,16H2,(H,17,18,19);1H
InChIKeyXUBRDGUVPZWKPU-UHFFFAOYSA-N
XLogP2.60
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.65
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride (CID 146291021) is 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride is Cl.Nc1c(Oc2ccc(F)c(OC(F)(F)F)c2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is XUBRDGUVPZWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O3.ClH/c12-6-2-1-5(3-7(6)21-11(13,14)15)20-10-8(16)9(19)17-4-18-10;/h1-4H,16H2,(H,17,18,19);1H.
What are the key properties of 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride?
5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 341.65 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-fluoro-3-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 146291021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).