5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C20H14ClF3N4O3 — CID 144805823

IUPAC5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2c(C(F)(F)F)nc(-c3noc(C4=CC=CCC4)n3)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H14ClF3N4O3/c1-10-9-12(7-8-13(10)21)30-14-15(20(22,23)24)25-16(26-18(14)29)17-27-19(31-28-17)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6H2,1H3,(H,25,26,29)
InChIKeySMGDEYLKABHQSL-UHFFFAOYSA-N
MW450.80 g/mol
LogP5.33
Rot. Bonds4

About 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 144805823) has the molecular formula C20H14ClF3N4O3 and a molecular weight of 450.80 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID144805823
Molecular FormulaC20H14ClF3N4O3
Molecular Weight450.80 g/mol
Exact Mass450.07
IUPAC Name5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2c(C(F)(F)F)nc(-c3noc(C4=CC=CCC4)n3)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H14ClF3N4O3/c1-10-9-12(7-8-13(10)21)30-14-15(20(22,23)24)25-16(26-18(14)29)17-27-19(31-28-17)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6H2,1H3,(H,25,26,29)
InChIKeySMGDEYLKABHQSL-UHFFFAOYSA-N
XLogP5.33
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one
CID 145121080
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1,3-oxazol-5-yl)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167324

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 144805823) is 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(Oc2c(C(F)(F)F)nc(-c3noc(C4=CC=CCC4)n3)[nH]c2=O)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SMGDEYLKABHQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O3/c1-10-9-12(7-8-13(10)21)30-14-15(20(22,23)24)25-16(26-18(14)29)17-27-19(31-28-17)11-5-3-2-4-6-11/h2-3,5,7-9H,4,6H2,1H3,(H,25,26,29).
What are the key properties of 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 450.80 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenoxy)-2-(5-cyclohexa-1,3-dien-1-yl-1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 144805823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).