[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

C19H16ClFN2O4S — CID 155165280

IUPAC[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H16ClFN2O4S/c1-11-7-9-14(10-8-11)28(25,26)27-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3
InChIKeyZKVLHAWMNYGJPS-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.72
Rot. Bonds4

About [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 155165280) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID155165280
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H16ClFN2O4S/c1-11-7-9-14(10-8-11)28(25,26)27-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3
InChIKeyZKVLHAWMNYGJPS-UHFFFAOYSA-N
XLogP3.72
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.72
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-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 155165280) is [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)n(-c3cccc(F)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is ZKVLHAWMNYGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c1-11-7-9-14(10-8-11)28(25,26)27-18-12(2)19(24)23(13(3)22-18)16-6-4-5-15(21)17(16)20/h4-10H,1-3H3.
What are the key properties of [1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-(2-chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 422.87 g/mol, XLogP of 3.72, 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-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155165280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).