5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C18H12Cl2F3N3O2 — CID 160710329

IUPAC5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCc1ccnc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-2-9-5-6-24-13(7-9)16-25-15(18(21,22)23)14(17(27)26-16)28-10-3-4-11(19)12(20)8-10/h3-8H,2H2,1H3,(H,25,26,27)
InChIKeyRRTSIAZCLVOWOY-UHFFFAOYSA-N
MW430.21 g/mol
LogP5.51
Rot. Bonds4

About 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 160710329) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID160710329
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC Name5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCc1ccnc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C18H12Cl2F3N3O2/c1-2-9-5-6-24-13(7-9)16-25-15(18(21,22)23)14(17(27)26-16)28-10-3-4-11(19)12(20)8-10/h3-8H,2H2,1H3,(H,25,26,27)
InChIKeyRRTSIAZCLVOWOY-UHFFFAOYSA-N
XLogP5.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
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
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 160710329) is 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCc1ccnc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)c1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RRTSIAZCLVOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c1-2-9-5-6-24-13(7-9)16-25-15(18(21,22)23)14(17(27)26-16)28-10-3-4-11(19)12(20)8-10/h3-8H,2H2,1H3,(H,25,26,27).
What are the key properties of 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 430.21 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 160710329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).