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

C20H14F3N3O4 — CID 156716029

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C20H14F3N3O4/c1-11-5-3-4-6-14(11)30-15-8-13(16(29-2)7-12(15)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
InChIKeyGSEHYSQYWAECFH-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.53
Rot. Bonds4

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

4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716029) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716029
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C20H14F3N3O4/c1-11-5-3-4-6-14(11)30-15-8-13(16(29-2)7-12(15)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
InChIKeyGSEHYSQYWAECFH-UHFFFAOYSA-N
XLogP3.53
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716015
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
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
3-[4-chloro-2-methoxy-5-(2-methylphenoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 156716045
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)-5-(trifluoromethoxy)benzonitrile
CID 156716054
4-(4-Cyclopropyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716064

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716029) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is GSEHYSQYWAECFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c1-11-5-3-4-6-14(11)30-15-8-13(16(29-2)7-12(15)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 417.34 g/mol, XLogP of 3.53, 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]-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).