[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C27H32F2N2O4S — CID 171454580

IUPAC[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)nc(C)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H32F2N2O4S/c1-14(2)19-11-21(15(3)4)25(22(12-19)16(5)6)36(33,34)35-26-17(7)27(32)31(18(8)30-26)20-9-10-23(28)24(29)13-20/h9-16H,1-8H3
InChIKeyHGMBELFVDGUABW-UHFFFAOYSA-N
MW518.63 g/mol
LogP6.27
Rot. Bonds7

About [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454580) has the molecular formula C27H32F2N2O4S and a molecular weight of 518.63 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454580
Molecular FormulaC27H32F2N2O4S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)nc(C)n(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H32F2N2O4S/c1-14(2)19-11-21(15(3)4)25(22(12-19)16(5)6)36(33,34)35-26-17(7)27(32)31(18(8)30-26)20-9-10-23(28)24(29)13-20/h9-16H,1-8H3
InChIKeyHGMBELFVDGUABW-UHFFFAOYSA-N
XLogP6.27
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.27
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-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454580) is [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is Cc1c(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)nc(C)n(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is HGMBELFVDGUABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O4S/c1-14(2)19-11-21(15(3)4)25(22(12-19)16(5)6)36(33,34)35-26-17(7)27(32)31(18(8)30-26)20-9-10-23(28)24(29)13-20/h9-16H,1-8H3.
What are the key properties of [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 518.63 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).