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

C19H15ClF2N2O4S — CID 155165171

IUPAC[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15ClF2N2O4S/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(21)17(22)16(15)20/h4-9H,1-3H3
InChIKeyXSYUPVRHKAVSCX-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.86
Rot. Bonds4

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

[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 155165171) has the molecular formula C19H15ClF2N2O4S and a molecular weight of 440.86 g/mol. Its IUPAC name is [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID155165171
Molecular FormulaC19H15ClF2N2O4S
Molecular Weight440.86 g/mol
Exact Mass440.04
IUPAC Name[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15ClF2N2O4S/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(21)17(22)16(15)20/h4-9H,1-3H3
InChIKeyXSYUPVRHKAVSCX-UHFFFAOYSA-N
XLogP3.86
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.86
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'}

Analyze [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate 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 [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 155165171) is [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is XSYUPVRHKAVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O4S/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(21)17(22)16(15)20/h4-9H,1-3H3.
What are the key properties of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 440.86 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155165171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).