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

C20H18ClFN2O4S — CID 155165167

IUPAC[1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(C)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C20H18ClFN2O4S/c1-11-5-7-15(8-6-11)29(26,27)28-19-13(3)20(25)24(14(4)23-19)17-10-9-16(22)12(2)18(17)21/h5-10H,1-4H3
InChIKeyXOWCCQQKFLGTLK-UHFFFAOYSA-N
MW436.89 g/mol
LogP4.03
Rot. Bonds4

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

[1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 155165167) has the molecular formula C20H18ClFN2O4S and a molecular weight of 436.89 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID155165167
Molecular FormulaC20H18ClFN2O4S
Molecular Weight436.89 g/mol
Exact Mass436.07
IUPAC Name[1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(C)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C20H18ClFN2O4S/c1-11-5-7-15(8-6-11)29(26,27)28-19-13(3)20(25)24(14(4)23-19)17-10-9-16(22)12(2)18(17)21/h5-10H,1-4H3
InChIKeyXOWCCQQKFLGTLK-UHFFFAOYSA-N
XLogP4.03
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.03
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-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 155165167) is [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc(F)c(C)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is XOWCCQQKFLGTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S/c1-11-5-7-15(8-6-11)29(26,27)28-19-13(3)20(25)24(14(4)23-19)17-10-9-16(22)12(2)18(17)21/h5-10H,1-4H3.
What are the key properties of [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 436.89 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155165167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).