[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate

C18H17N3O4S — CID 101444470

IUPAC[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cc(OS(=O)(=O)c3ccc(C)cc3)nc(N)n2)cc1
InChIInChI=1S/C18H17N3O4S/c1-12-3-9-15(10-4-12)26(22,23)25-17-11-16(20-18(19)21-17)13-5-7-14(24-2)8-6-13/h3-11H,1-2H3,(H2,19,20,21)
InChIKeyXYGGEWPTVCPEQV-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.81
Rot. Bonds5

About [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate

[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 101444470) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID101444470
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2cc(OS(=O)(=O)c3ccc(C)cc3)nc(N)n2)cc1
InChIInChI=1S/C18H17N3O4S/c1-12-3-9-15(10-4-12)26(22,23)25-17-11-16(20-18(19)21-17)13-5-7-14(24-2)8-6-13/h3-11H,1-2H3,(H2,19,20,21)
InChIKeyXYGGEWPTVCPEQV-UHFFFAOYSA-N
XLogP2.81
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate (CID 101444470) is [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate is COc1ccc(-c2cc(OS(=O)(=O)c3ccc(C)cc3)nc(N)n2)cc1.
What is the InChIKey of [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is XYGGEWPTVCPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-3-9-15(10-4-12)26(22,23)25-17-11-16(20-18(19)21-17)13-5-7-14(24-2)8-6-13/h3-11H,1-2H3,(H2,19,20,21).
What are the key properties of [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate?
[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 371.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101444470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).