2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C15H11ClF4N2OS — CID 1488416

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11ClF4N2OS/c1-2-6-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-10(16)4-3-5-11(9)17/h2-5,7H,1,6,8H2
InChIKeyFGBZNYKMYNDVQU-UHFFFAOYSA-N
MW378.78 g/mol
LogP4.53
Rot. Bonds5

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1488416) has the molecular formula C15H11ClF4N2OS and a molecular weight of 378.78 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1488416
Molecular FormulaC15H11ClF4N2OS
Molecular Weight378.78 g/mol
Exact Mass378.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11ClF4N2OS/c1-2-6-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-10(16)4-3-5-11(9)17/h2-5,7H,1,6,8H2
InChIKeyFGBZNYKMYNDVQU-UHFFFAOYSA-N
XLogP4.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 54.53
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-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1486653
2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488409
ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1488408
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21167065
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17263662
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
CID 7364280
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642293
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-6-hydroxypyrimidin-4-one
CID 135417135

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1488416) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCn1c(SCc2c(F)cccc2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FGBZNYKMYNDVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2OS/c1-2-6-22-13(23)7-12(15(18,19)20)21-14(22)24-8-9-10(16)4-3-5-11(9)17/h2-5,7H,1,6,8H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 378.78 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).