[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C27H31F3N2O4S — CID 171454754

IUPAC[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-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-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O4S/c1-15(2)19-12-20(16(3)4)26(21(13-19)17(5)6)37(34,35)36-24-14-25(33)32(18(7)31-24)23-11-9-8-10-22(23)27(28,29)30/h8-17H,1-7H3
InChIKeyJLFRDKAKZKEXQL-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.70
Rot. Bonds7

About [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454754) has the molecular formula C27H31F3N2O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454754
Molecular FormulaC27H31F3N2O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
IUPAC Name[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-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-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O4S/c1-15(2)19-12-20(16(3)4)26(21(13-19)17(5)6)37(34,35)36-24-14-25(33)32(18(7)31-24)23-11-9-8-10-22(23)27(28,29)30/h8-17H,1-7H3
InChIKeyJLFRDKAKZKEXQL-UHFFFAOYSA-N
XLogP6.70
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.70
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

US10508104, Example 362
CID 138698149
US10508104, Example 87
CID 138698201
2-[6-[4-(2,4-dimethyl-6-oxopyrimidin-1-yl)-2-fluoro-N-hexylanilino]hexyl]-4-methylbenzenesulfonic acid
CID 146617175
[1-(3,4-Difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454580
[1-[2-Chloro-3-(trifluoromethyl)phenyl]-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454650
[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
[1-(3-Chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454708
[1-(2-Chloro-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454709
[1-(2-Chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454714
[1-(2,3-Dichlorophenyl)-5-fluoro-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454737

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454754) is [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-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-c1ccccc1C(F)(F)F.
What is the InChIKey of [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is JLFRDKAKZKEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S/c1-15(2)19-12-20(16(3)4)26(21(13-19)17(5)6)37(34,35)36-24-14-25(33)32(18(7)31-24)23-11-9-8-10-22(23)27(28,29)30/h8-17H,1-7H3.
What are the key properties of [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 536.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).