(2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C26H32N2O4S — CID 171454712

IUPAC(2-methyl-6-oxo-1-phenylpyrimidin-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-c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-16(2)20-13-22(17(3)4)26(23(14-20)18(5)6)33(30,31)32-24-15-25(29)28(19(7)27-24)21-11-9-8-10-12-21/h8-18H,1-7H3
InChIKeyDBBIARGSVHNXHA-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.68
Rot. Bonds7

About (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454712) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454712
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name(2-methyl-6-oxo-1-phenylpyrimidin-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-c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-16(2)20-13-22(17(3)4)26(23(14-20)18(5)6)33(30,31)32-24-15-25(29)28(19(7)27-24)21-11-9-8-10-12-21/h8-18H,1-7H3
InChIKeyDBBIARGSVHNXHA-UHFFFAOYSA-N
XLogP5.68
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-methyl-6-oxo-1-phenylpyrimidin-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 (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454712) is (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (2-methyl-6-oxo-1-phenylpyrimidin-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-c1ccccc1.
What is the InChIKey of (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is DBBIARGSVHNXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-16(2)20-13-22(17(3)4)26(23(14-20)18(5)6)33(30,31)32-24-15-25(29)28(19(7)27-24)21-11-9-8-10-12-21/h8-18H,1-7H3.
What are the key properties of (2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(2-methyl-6-oxo-1-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 468.62 g/mol, XLogP of 5.68, 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-phenylpyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).