N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine

C16H16N4O2S — CID 123616028

IUPACN-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine
SMILESC=NCc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(C)ncc12
InChIInChI=1S/C16H16N4O2S/c1-11-4-6-14(7-5-11)23(21,22)20-10-13(8-17-3)15-9-18-12(2)19-16(15)20/h4-7,9-10H,3,8H2,1-2H3
InChIKeyQHEFUGRGDGDYJS-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.49
Rot. Bonds4

About N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine

N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine (PubChem CID 123616028) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine
PubChem CID123616028
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine
SMILESC=NCc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(C)ncc12
InChIInChI=1S/C16H16N4O2S/c1-11-4-6-14(7-5-11)23(21,22)20-10-13(8-17-3)15-9-18-12(2)19-16(15)20/h4-7,9-10H,3,8H2,1-2H3
InChIKeyQHEFUGRGDGDYJS-UHFFFAOYSA-N
XLogP2.49
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine?
The IUPAC name of N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine (CID 123616028) is N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine.
What is the SMILES notation for N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine?
The canonical SMILES for N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine is C=NCc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(C)ncc12.
What is the InChIKey of N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine?
The InChIKey is QHEFUGRGDGDYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-4-6-14(7-5-11)23(21,22)20-10-13(8-17-3)15-9-18-12(2)19-16(15)20/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine?
N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine has a molecular weight of 328.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]methanimine is sourced from PubChem (CID 123616028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).