[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate

C19H19N3O3S — CID 139241124

IUPAC[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-7-9-17(10-8-13)26(23,24)25-18-12-15(3)20-19(22-18)21-16-6-4-5-14(2)11-16/h4-12H,1-3H3,(H,20,21,22)
InChIKeyDKSRQKLXSGJMFE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.91
Rot. Bonds5

About [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate

[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 139241124) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID139241124
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)nc(Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C19H19N3O3S/c1-13-7-9-17(10-8-13)26(23,24)25-18-12-15(3)20-19(22-18)21-16-6-4-5-14(2)11-16/h4-12H,1-3H3,(H,20,21,22)
InChIKeyDKSRQKLXSGJMFE-UHFFFAOYSA-N
XLogP3.91
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-N-(3-methylphenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927157
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
4,6-dichloro-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 768151
4,6-difluoro-N-(3-methylphenyl)pyrimidin-2-amine
CID 613301
N,6-dimethyl-2-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109334890

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate (CID 139241124) is [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)nc(Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is DKSRQKLXSGJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-7-9-17(10-8-13)26(23,24)25-18-12-15(3)20-19(22-18)21-16-6-4-5-14(2)11-16/h4-12H,1-3H3,(H,20,21,22).
What are the key properties of [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate?
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 369.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139241124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).