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

C25H15F4N3O3 — CID 156716106

IUPAC4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C25H15F4N3O3/c1-14-4-2-3-5-21(14)35-22-12-20(18(26)10-16(22)13-30)32-23(33)11-19(31-24(32)34)15-6-8-17(9-7-15)25(27,28)29/h2-12H,1H3,(H,31,34)
InChIKeyNUPGREKGHCTAER-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.32
Rot. Bonds4

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

4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716106) has the molecular formula C25H15F4N3O3 and a molecular weight of 481.41 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
PubChem CID156716106
Molecular FormulaC25H15F4N3O3
Molecular Weight481.41 g/mol
Exact Mass481.10
IUPAC Name4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C25H15F4N3O3/c1-14-4-2-3-5-21(14)35-22-12-20(18(26)10-16(22)13-30)32-23(33)11-19(31-24(32)34)15-6-8-17(9-7-15)25(27,28)29/h2-12H,1H3,(H,31,34)
InChIKeyNUPGREKGHCTAER-UHFFFAOYSA-N
XLogP5.32
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (CID 156716106) is 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The InChIKey is NUPGREKGHCTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N3O3/c1-14-4-2-3-5-21(14)35-22-12-20(18(26)10-16(22)13-30)32-23(33)11-19(31-24(32)34)15-6-8-17(9-7-15)25(27,28)29/h2-12H,1H3,(H,31,34).
What are the key properties of 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile has a molecular weight of 481.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).