[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate

C13H15ClN4O3S — CID 163974561

IUPAC[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
SMILESCNc1ncc(Cl)c(Nc2cccc(COS(C)(=O)=O)c2)n1
InChIInChI=1S/C13H15ClN4O3S/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-21-22(2,19)20/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeySSYDXXQMGRPNSY-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.39
Rot. Bonds6

About [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate

[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate (PubChem CID 163974561) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
PubChem CID163974561
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
SMILESCNc1ncc(Cl)c(Nc2cccc(COS(C)(=O)=O)c2)n1
InChIInChI=1S/C13H15ClN4O3S/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-21-22(2,19)20/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeySSYDXXQMGRPNSY-UHFFFAOYSA-N
XLogP2.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate (CID 163974561) is [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate is CNc1ncc(Cl)c(Nc2cccc(COS(C)(=O)=O)c2)n1.
What is the InChIKey of [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate?
The InChIKey is SSYDXXQMGRPNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c1-15-13-16-7-11(14)12(18-13)17-10-5-3-4-9(6-10)8-21-22(2,19)20/h3-7H,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate?
[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate has a molecular weight of 342.81 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate is sourced from PubChem (CID 163974561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).