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

C20H11F6N3O4 — CID 156716054

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C20H11F6N3O4/c1-10-4-2-3-5-13(10)32-14-7-12(15(6-11(14)9-27)33-20(24,25)26)29-17(30)8-16(19(21,22)23)28-18(29)31/h2-8H,1H3,(H,28,31)
InChIKeyGURFQTGIRGVTAG-UHFFFAOYSA-N
MW471.31 g/mol
LogP4.42
Rot. Bonds4

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

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile (PubChem CID 156716054) has the molecular formula C20H11F6N3O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile
PubChem CID156716054
Molecular FormulaC20H11F6N3O4
Molecular Weight471.31 g/mol
Exact Mass471.07
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(OC(F)(F)F)cc1C#N
InChIInChI=1S/C20H11F6N3O4/c1-10-4-2-3-5-13(10)32-14-7-12(15(6-11(14)9-27)33-20(24,25)26)29-17(30)8-16(19(21,22)23)28-18(29)31/h2-8H,1H3,(H,28,31)
InChIKeyGURFQTGIRGVTAG-UHFFFAOYSA-N
XLogP4.42
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 54.42
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]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile (CID 156716054) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(OC(F)(F)F)cc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is GURFQTGIRGVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O4/c1-10-4-2-3-5-13(10)32-14-7-12(15(6-11(14)9-27)33-20(24,25)26)29-17(30)8-16(19(21,22)23)28-18(29)31/h2-8H,1H3,(H,28,31).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 471.31 g/mol, XLogP of 4.42, 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]-2-(2-methylphenoxy)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 156716054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).