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

C26H30ClFN2O4S — CID 171454664

IUPAC[1-(3-chloro-2-fluorophenyl)-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(Cl)c1F
InChIInChI=1S/C26H30ClFN2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)35(32,33)34-23-13-24(31)30(17(7)29-23)22-10-8-9-21(27)25(22)28/h8-16H,1-7H3
InChIKeyRBQLVHTUKSSVTC-UHFFFAOYSA-N
MW521.05 g/mol
LogP6.47
Rot. Bonds7

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

[1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454664) has the molecular formula C26H30ClFN2O4S and a molecular weight of 521.05 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454664
Molecular FormulaC26H30ClFN2O4S
Molecular Weight521.05 g/mol
Exact Mass520.16
IUPAC Name[1-(3-chloro-2-fluorophenyl)-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(Cl)c1F
InChIInChI=1S/C26H30ClFN2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)35(32,33)34-23-13-24(31)30(17(7)29-23)22-10-8-9-21(27)25(22)28/h8-16H,1-7H3
InChIKeyRBQLVHTUKSSVTC-UHFFFAOYSA-N
XLogP6.47
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.05
LogP ≤ 56.47
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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Launch Full Analysis

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-(2,3-Dichloro-4-fluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 155165246
[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
[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-(2,6-Difluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454676
[1-(2-Chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454686

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454664) is [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)-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(Cl)c1F.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is RBQLVHTUKSSVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O4S/c1-14(2)18-11-19(15(3)4)26(20(12-18)16(5)6)35(32,33)34-23-13-24(31)30(17(7)29-23)22-10-8-9-21(27)25(22)28/h8-16H,1-7H3.
What are the key properties of [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 521.05 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).