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

C26H29ClF2N2O4S — CID 171454714

IUPAC[1-(2-chloro-3,4-difluorophenyl)-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-c1ccc(F)c(F)c1Cl
InChIInChI=1S/C26H29ClF2N2O4S/c1-13(2)17-10-18(14(3)4)26(19(11-17)15(5)6)36(33,34)35-22-12-23(32)31(16(7)30-22)21-9-8-20(28)25(29)24(21)27/h8-15H,1-7H3
InChIKeyGGQFEBJJQODCPY-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.61
Rot. Bonds7

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

[1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454714) has the molecular formula C26H29ClF2N2O4S and a molecular weight of 539.04 g/mol. Its IUPAC name is [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454714
Molecular FormulaC26H29ClF2N2O4S
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC Name[1-(2-chloro-3,4-difluorophenyl)-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-c1ccc(F)c(F)c1Cl
InChIInChI=1S/C26H29ClF2N2O4S/c1-13(2)17-10-18(14(3)4)26(19(11-17)15(5)6)36(33,34)35-22-12-23(32)31(16(7)30-22)21-9-8-20(28)25(29)24(21)27/h8-15H,1-7H3
InChIKeyGGQFEBJJQODCPY-UHFFFAOYSA-N
XLogP6.61
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.61
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-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454714) is [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-(2-chloro-3,4-difluorophenyl)-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-c1ccc(F)c(F)c1Cl.
What is the InChIKey of [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is GGQFEBJJQODCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N2O4S/c1-13(2)17-10-18(14(3)4)26(19(11-17)15(5)6)36(33,34)35-22-12-23(32)31(16(7)30-22)21-9-8-20(28)25(29)24(21)27/h8-15H,1-7H3.
What are the key properties of [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 539.04 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3,4-difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).