[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate

C17H15ClF4N2O5S — CID 19702775

IUPAC[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate
SMILESC=C(C)Cc1c(OS(C)(=O)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF4N2O5S/c1-8(2)5-9-14(11(19)6-10(18)15(9)29-30(4,27)28)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3
InChIKeyCCSNFDVCAPZVKN-UHFFFAOYSA-N
MW470.83 g/mol
LogP2.80
Rot. Bonds5

About [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate (PubChem CID 19702775) has the molecular formula C17H15ClF4N2O5S and a molecular weight of 470.83 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate
PubChem CID19702775
Molecular FormulaC17H15ClF4N2O5S
Molecular Weight470.83 g/mol
Exact Mass470.03
IUPAC Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate
SMILESC=C(C)Cc1c(OS(C)(=O)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C17H15ClF4N2O5S/c1-8(2)5-9-14(11(19)6-10(18)15(9)29-30(4,27)28)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3
InChIKeyCCSNFDVCAPZVKN-UHFFFAOYSA-N
XLogP2.80
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate?
The IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate (CID 19702775) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate.
What is the SMILES notation for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate?
The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate is C=C(C)Cc1c(OS(C)(=O)=O)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate?
The InChIKey is CCSNFDVCAPZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2O5S/c1-8(2)5-9-14(11(19)6-10(18)15(9)29-30(4,27)28)24-13(25)7-12(17(20,21)22)23(3)16(24)26/h6-7H,1,5H2,2-4H3.
What are the key properties of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate?
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate has a molecular weight of 470.83 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] methanesulfonate is sourced from PubChem (CID 19702775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).