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

C25H16F3N3O3 — CID 156716128

IUPAC4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33)
InChIKeyNQBGDOBAZUTXGR-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.78
Rot. Bonds5

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

4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716128) has the molecular formula C25H16F3N3O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
PubChem CID156716128
Molecular FormulaC25H16F3N3O3
Molecular Weight463.42 g/mol
Exact Mass463.11
IUPAC Name4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33)
InChIKeyNQBGDOBAZUTXGR-UHFFFAOYSA-N
XLogP4.78
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (CID 156716128) is 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The InChIKey is NQBGDOBAZUTXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33).
What are the key properties of 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile has a molecular weight of 463.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[difluoro(phenyl)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).