4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile

C21H14F5N3O4 — CID 156716035

IUPAC4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H14F5N3O4/c1-11-5-3-4-6-14(11)33-15-8-13(16(32-2)7-12(15)10-27)29-18(30)9-17(28-19(29)31)20(22,23)21(24,25)26/h3-9H,1-2H3,(H,28,31)
InChIKeyQPQFNJFXGFRYKV-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.16
Rot. Bonds5

About 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile

4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716035) has the molecular formula C21H14F5N3O4 and a molecular weight of 467.35 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716035
Molecular FormulaC21H14F5N3O4
Molecular Weight467.35 g/mol
Exact Mass467.09
IUPAC Name4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H14F5N3O4/c1-11-5-3-4-6-14(11)33-15-8-13(16(32-2)7-12(15)10-27)29-18(30)9-17(28-19(29)31)20(22,23)21(24,25)26/h3-9H,1-2H3,(H,28,31)
InChIKeyQPQFNJFXGFRYKV-UHFFFAOYSA-N
XLogP4.16
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716035) is 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is QPQFNJFXGFRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3O4/c1-11-5-3-4-6-14(11)33-15-8-13(16(32-2)7-12(15)10-27)29-18(30)9-17(28-19(29)31)20(22,23)21(24,25)26/h3-9H,1-2H3,(H,28,31).
What are the key properties of 4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-[2,4-dioxo-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 467.35 g/mol, XLogP of 4.16, 5 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-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).