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

C19H11F4N3O3 — CID 156716012

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C19H11F4N3O3/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)
InChIKeyQAJPTKHORNTZSQ-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.66
Rot. Bonds3

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

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716012) has the molecular formula C19H11F4N3O3 and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
PubChem CID156716012
Molecular FormulaC19H11F4N3O3
Molecular Weight405.31 g/mol
Exact Mass405.07
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
SMILESCc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C19H11F4N3O3/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)
InChIKeyQAJPTKHORNTZSQ-UHFFFAOYSA-N
XLogP3.66
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile
CID 156716114
(+)-2-(2-Chlorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 15510186
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
5-Bromo-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156210354
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
(+)-4-(4-Bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716021
4-(4-(Difluoro(phenyl)methyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716022
2-(2,6-Difluorophenoxy)-4-(2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-fluorobenzonitrile
CID 156716032
(+)-4-(2,6-Dioxo-4-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile (CID 156716012) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
The InChIKey is QAJPTKHORNTZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O3/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 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile has a molecular weight of 405.31 g/mol, XLogP of 3.66, 3 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-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).