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

C19H15Cl2FN2O4S — CID 155165246

IUPAC[1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(Cl)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15Cl2FN2O4S/c1-10-4-6-13(7-5-10)29(26,27)28-18-11(2)19(25)24(12(3)23-18)15-9-8-14(22)16(20)17(15)21/h4-9H,1-3H3
InChIKeyQUVFSJHBYYATLL-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.37
Rot. Bonds4

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

[1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 155165246) has the molecular formula C19H15Cl2FN2O4S and a molecular weight of 457.31 g/mol. Its IUPAC name is [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID155165246
Molecular FormulaC19H15Cl2FN2O4S
Molecular Weight457.31 g/mol
Exact Mass456.01
IUPAC Name[1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(Cl)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15Cl2FN2O4S/c1-10-4-6-13(7-5-10)29(26,27)28-18-11(2)19(25)24(12(3)23-18)15-9-8-14(22)16(20)17(15)21/h4-9H,1-3H3
InChIKeyQUVFSJHBYYATLL-UHFFFAOYSA-N
XLogP4.37
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 155165246) is [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(Cl)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is QUVFSJHBYYATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O4S/c1-10-4-6-13(7-5-10)29(26,27)28-18-11(2)19(25)24(12(3)23-18)15-9-8-14(22)16(20)17(15)21/h4-9H,1-3H3.
What are the key properties of [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 457.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155165246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).