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

C19H11ClF3N3O3 — CID 156716090

IUPAC5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(Cl)cc1C#N
InChIInChI=1S/C19H11ClF3N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyHNGIPVFCNJAOQK-UHFFFAOYSA-N
MW421.76 g/mol
LogP4.17
Rot. Bonds3

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

5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716090) has the molecular formula C19H11ClF3N3O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile
PubChem CID156716090
Molecular FormulaC19H11ClF3N3O3
Molecular Weight421.76 g/mol
Exact Mass421.04
IUPAC Name5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(Cl)cc1C#N
InChIInChI=1S/C19H11ClF3N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyHNGIPVFCNJAOQK-UHFFFAOYSA-N
XLogP4.17
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile (CID 156716090) is 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?
The InChIKey is HNGIPVFCNJAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(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 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile?
5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile has a molecular weight of 421.76 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).