2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C15H11Cl2F3N2OS — CID 1488409

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11Cl2F3N2OS/c1-2-5-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-3-4-10(16)11(17)6-9/h2-4,6-7H,1,5,8H2
InChIKeyHXNRCAXOWUFXKT-UHFFFAOYSA-N
MW395.23 g/mol
LogP5.05
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1488409) has the molecular formula C15H11Cl2F3N2OS and a molecular weight of 395.23 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1488409
Molecular FormulaC15H11Cl2F3N2OS
Molecular Weight395.23 g/mol
Exact Mass393.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11Cl2F3N2OS/c1-2-5-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-3-4-10(16)11(17)6-9/h2-4,6-7H,1,5,8H2
InChIKeyHXNRCAXOWUFXKT-UHFFFAOYSA-N
XLogP5.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488416
ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1488408
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 17304264
3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406558
3-chloro-2,4-difluoroaniline;2-(3-chloro-2,4-difluoroanilino)-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one;2-methylsulfanyl-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 157473340
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638399
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364497
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
2-methyl-1-prop-2-enyl-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-one
CID 144837780
2-[(3-methylphenyl)methylsulfanyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481695

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1488409) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HXNRCAXOWUFXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2OS/c1-2-5-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-3-4-10(16)11(17)6-9/h2-4,6-7H,1,5,8H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 395.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1488409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).