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

C18H14Cl2F3N3O2S — CID 162595459

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

5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 162595459) has the molecular formula C18H14Cl2F3N3O2S and a molecular weight of 464.30 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
• PubChem CID: 162595459
• Molecular Formula: C18H14Cl2F3N3O2S
• Molecular Weight: 464.30 g/mol
• Exact Mass: 463.01
• IUPAC Name: 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
• SMILES: CSC1=C(c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)N(C)CC=C1
• InChI: InChI=1S/C18H14Cl2F3N3O2S/c1-26-7-3-4-12(29-2)13(26)16-24-15(18(21,22)23)14(17(27)25-16)28-9-5-6-10(19)11(20)8-9/h3-6,8H,7H2,1-2H3,(H,24,25,27)
• InChIKey: VFAUEYPULQYXML-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.30
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The IUPAC name of 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 162595459) is 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CSC1=C(c2nc(C(F)(F)F)c(Oc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)N(C)CC=C1.

What is the InChIKey of 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?

The InChIKey is VFAUEYPULQYXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2S/c1-26-7-3-4-12(29-2)13(26)16-24-15(18(21,22)23)14(17(27)25-16)28-9-5-6-10(19)11(20)8-9/h3-6,8H,7H2,1-2H3,(H,24,25,27).

What are the key properties of 5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?

5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 464.30 g/mol, XLogP of 5.42, 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-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).