[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate

C18H17N3O3S — CID 58102645

IUPAC[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(Nc2nccc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-25(22,23)24-13-14-6-5-9-16(12-14)20-18-19-11-10-17(21-18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyLFHSSWJZGWMZOZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.36
Rot. Bonds6

About [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate

[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate (PubChem CID 58102645) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate
PubChem CID58102645
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(Nc2nccc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3O3S/c1-25(22,23)24-13-14-6-5-9-16(12-14)20-18-19-11-10-17(21-18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyLFHSSWJZGWMZOZ-UHFFFAOYSA-N
XLogP3.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate (CID 58102645) is [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(Nc2nccc(-c3ccccc3)n2)c1.
What is the InChIKey of [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate?
The InChIKey is LFHSSWJZGWMZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-25(22,23)24-13-14-6-5-9-16(12-14)20-18-19-11-10-17(21-18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,19,20,21).
What are the key properties of [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate?
[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate has a molecular weight of 355.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-phenylpyrimidin-2-yl)amino]phenyl]methyl methanesulfonate is sourced from PubChem (CID 58102645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).