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

C17H10Cl2F3N3O2S — CID 137046786

IUPAC5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1ccnc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C17H10Cl2F3N3O2S/c1-28-9-4-5-23-12(7-9)15-24-14(17(20,21)22)13(16(26)25-15)27-8-2-3-10(18)11(19)6-8/h2-7H,1H3,(H,24,25,26)
InChIKeyOGLICLGMSNWWPK-UHFFFAOYSA-N
MW448.25 g/mol
LogP5.67
Rot. Bonds4

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

5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046786) has the molecular formula C17H10Cl2F3N3O2S and a molecular weight of 448.25 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046786
Molecular FormulaC17H10Cl2F3N3O2S
Molecular Weight448.25 g/mol
Exact Mass446.98
IUPAC Name5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCSc1ccnc(-c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C17H10Cl2F3N3O2S/c1-28-9-4-5-23-12(7-9)15-24-14(17(20,21)22)13(16(26)25-15)27-8-2-3-10(18)11(19)6-8/h2-7H,1H3,(H,24,25,26)
InChIKeyOGLICLGMSNWWPK-UHFFFAOYSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.25
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046875
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)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
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
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-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046786) is 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CSc1ccnc(-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-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OGLICLGMSNWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O2S/c1-28-9-4-5-23-12(7-9)15-24-14(17(20,21)22)13(16(26)25-15)27-8-2-3-10(18)11(19)6-8/h2-7H,1H3,(H,24,25,26).
What are the key properties of 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 448.25 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).