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

C26H30ClFN2O4S — CID 171454708

IUPAC[1-(3-chloro-4-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-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClFN2O4S/c1-14(2)18-10-20(15(3)4)26(21(11-18)16(5)6)35(32,33)34-24-13-25(31)30(17(7)29-24)19-8-9-23(28)22(27)12-19/h8-16H,1-7H3
InChIKeyCYURQFZXOYZFDH-UHFFFAOYSA-N
MW521.05 g/mol
LogP6.47
Rot. Bonds7

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

[1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454708) has the molecular formula C26H30ClFN2O4S and a molecular weight of 521.05 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454708
Molecular FormulaC26H30ClFN2O4S
Molecular Weight521.05 g/mol
Exact Mass520.16
IUPAC Name[1-(3-chloro-4-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-c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClFN2O4S/c1-14(2)18-10-20(15(3)4)26(21(11-18)16(5)6)35(32,33)34-24-13-25(31)30(17(7)29-24)19-8-9-23(28)22(27)12-19/h8-16H,1-7H3
InChIKeyCYURQFZXOYZFDH-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454708) is [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-(3-chloro-4-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-c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is CYURQFZXOYZFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O4S/c1-14(2)18-10-20(15(3)4)26(21(11-18)16(5)6)35(32,33)34-24-13-25(31)30(17(7)29-24)19-8-9-23(28)22(27)12-19/h8-16H,1-7H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-(3-chloro-4-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-4-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).