1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone

C17H16ClFN2OS — CID 145233465

IUPAC1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESC=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H16ClFN2OS/c1-5-23-11(4)17-20-9(2)15(10(3)22)16(21-17)13-7-6-12(19)8-14(13)18/h5-8,16H,1,4H2,2-3H3,(H,20,21)
InChIKeyYAASRIBNXVXAJH-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.78
Rot. Bonds5

About 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone

1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone (PubChem CID 145233465) has the molecular formula C17H16ClFN2OS and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
PubChem CID145233465
Molecular FormulaC17H16ClFN2OS
Molecular Weight350.85 g/mol
Exact Mass350.07
IUPAC Name1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESC=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H16ClFN2OS/c1-5-23-11(4)17-20-9(2)15(10(3)22)16(21-17)13-7-6-12(19)8-14(13)18/h5-8,16H,1,4H2,2-3H3,(H,20,21)
InChIKeyYAASRIBNXVXAJH-UHFFFAOYSA-N
XLogP4.78
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone (CID 145233465) is 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone is C=CSC(=C)C1=NC(c2ccc(F)cc2Cl)C(C(C)=O)=C(C)N1.
What is the InChIKey of 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The InChIKey is YAASRIBNXVXAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2OS/c1-5-23-11(4)17-20-9(2)15(10(3)22)16(21-17)13-7-6-12(19)8-14(13)18/h5-8,16H,1,4H2,2-3H3,(H,20,21).
What are the key properties of 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone has a molecular weight of 350.85 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorophenyl)-2-(1-ethenylsulfanylethenyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 145233465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).