[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C27H30ClF3N2O4S — CID 171454650

IUPAC[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C27H30ClF3N2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)38(35,36)37-23-13-24(34)33(17(7)32-23)22-10-8-9-21(25(22)28)27(29,30)31/h8-16H,1-7H3
InChIKeyKXODSOQLZMZZRW-UHFFFAOYSA-N
MW571.06 g/mol
LogP7.35
Rot. Bonds7

About [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454650) has the molecular formula C27H30ClF3N2O4S and a molecular weight of 571.06 g/mol. Its IUPAC name is [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454650
Molecular FormulaC27H30ClF3N2O4S
Molecular Weight571.06 g/mol
Exact Mass570.16
IUPAC Name[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C27H30ClF3N2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)38(35,36)37-23-13-24(34)33(17(7)32-23)22-10-8-9-21(25(22)28)27(29,30)31/h8-16H,1-7H3
InChIKeyKXODSOQLZMZZRW-UHFFFAOYSA-N
XLogP7.35
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 57.35
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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Related Compounds

[1-(2-Chloro-4-fluoro-3-methylphenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 155165167
[1-[2-Chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 155165168
[1-(2-Chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 155165171
[1-(2-Chloro-3-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 155165280
[1-(2-Chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate
CID 155204141
3-(2-Chloro-3-fluorophenyl)-2,5-dimethyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
CID 155204211
[(E)-1-[(Z)-1-(2-chloro-4-fluoro-N,3-dimethylanilino)ethylideneamino]-2-methyl-3-oxoprop-1-enyl] 4-methylbenzenesulfonate
CID 155204224
3-[2-Chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-(4-methylphenyl)sulfanyloxypyrimidin-4-one
CID 155204342
[1-(3,4-Difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454580
[1-(3,4-Difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454663
[1-(3-Chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454664
[1-(2,6-Difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454676

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454650) is [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is Cc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KXODSOQLZMZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)38(35,36)37-23-13-24(34)33(17(7)32-23)22-10-8-9-21(25(22)28)27(29,30)31/h8-16H,1-7H3.
What are the key properties of [1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 571.06 g/mol, XLogP of 7.35, 7 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] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).