(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate

C18H16N2O3S — CID 132606617

IUPAC(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-8-10-16(11-9-13)24(21,22)23-17-12-14(2)19-18(20-17)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyVCRBPYMDTOFWQL-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.53
Rot. Bonds4

About (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate

(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate (PubChem CID 132606617) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
PubChem CID132606617
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-8-10-16(11-9-13)24(21,22)23-17-12-14(2)19-18(20-17)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyVCRBPYMDTOFWQL-UHFFFAOYSA-N
XLogP3.53
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-(4-methylsulfonylphenyl)-2-phenylpyrimidine
CID 138967547
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 139241124
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
4-methoxy-2-(4-methylphenyl)-6-phenylpyrimidine
CID 12703705
(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
CID 110272723
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
CID 172832432
CID 172832432
[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 101444470

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate (CID 132606617) is (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is VCRBPYMDTOFWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-8-10-16(11-9-13)24(21,22)23-17-12-14(2)19-18(20-17)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate?
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 340.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 132606617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).