[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

C19H14ClF3N2O4S — CID 155165168

IUPAC[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1
InChIInChI=1S/C19H14ClF3N2O4S/c1-11-6-8-13(9-7-11)30(27,28)29-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3
InChIKeyZVICYCWGQJMIKS-UHFFFAOYSA-N
MW458.85 g/mol
LogP4.29
Rot. Bonds4

About [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 155165168) has the molecular formula C19H14ClF3N2O4S and a molecular weight of 458.85 g/mol. Its IUPAC name is [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID155165168
Molecular FormulaC19H14ClF3N2O4S
Molecular Weight458.85 g/mol
Exact Mass458.03
IUPAC Name[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1
InChIInChI=1S/C19H14ClF3N2O4S/c1-11-6-8-13(9-7-11)30(27,28)29-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3
InChIKeyZVICYCWGQJMIKS-UHFFFAOYSA-N
XLogP4.29
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 155165168) is [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(=O)n(-c3cccc(C(F)(F)F)c3Cl)c(C)n2)cc1.
What is the InChIKey of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is ZVICYCWGQJMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4S/c1-11-6-8-13(9-7-11)30(27,28)29-16-10-17(26)25(12(2)24-16)15-5-3-4-14(18(15)20)19(21,22)23/h3-10H,1-2H3.
What are the key properties of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 458.85 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155165168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).