4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile

C19H11F4N3O4 — CID 15510162

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C19H11F4N3O4/c1-29-11-2-4-12(5-3-11)30-15-7-14(13(20)6-10(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyOXZTXOLFAQLREU-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.36
Rot. Bonds4

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile (PubChem CID 15510162) has the molecular formula C19H11F4N3O4 and a molecular weight of 421.31 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
PubChem CID15510162
Molecular FormulaC19H11F4N3O4
Molecular Weight421.31 g/mol
Exact Mass421.07
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1
InChIInChI=1S/C19H11F4N3O4/c1-29-11-2-4-12(5-3-11)30-15-7-14(13(20)6-10(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyOXZTXOLFAQLREU-UHFFFAOYSA-N
XLogP3.36
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile (CID 15510162) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile is COc1ccc(Oc2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2C#N)cc1.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
The InChIKey is OXZTXOLFAQLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O4/c1-29-11-2-4-12(5-3-11)30-15-7-14(13(20)6-10(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile has a molecular weight of 421.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(4-methoxyphenoxy)benzonitrile is sourced from PubChem (CID 15510162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).