4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide

C17H26N6O2S — CID 142874918

IUPAC4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)cc1NCCCCNc1nc(C)ncc1C
InChIInChI=1S/C17H26N6O2S/c1-12-11-22-13(2)23-17(12)21-9-5-4-8-20-15-10-14(18)6-7-16(15)26(24,25)19-3/h6-7,10-11,19-20H,4-5,8-9,18H2,1-3H3,(H,21,22,23)
InChIKeyLNBJMMUAMYYLPR-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.89
Rot. Bonds9

About 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide

4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide (PubChem CID 142874918) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide
PubChem CID142874918
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)cc1NCCCCNc1nc(C)ncc1C
InChIInChI=1S/C17H26N6O2S/c1-12-11-22-13(2)23-17(12)21-9-5-4-8-20-15-10-14(18)6-7-16(15)26(24,25)19-3/h6-7,10-11,19-20H,4-5,8-9,18H2,1-3H3,(H,21,22,23)
InChIKeyLNBJMMUAMYYLPR-UHFFFAOYSA-N
XLogP1.89
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide (CID 142874918) is 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)cc1NCCCCNc1nc(C)ncc1C.
What is the InChIKey of 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide?
The InChIKey is LNBJMMUAMYYLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-12-11-22-13(2)23-17(12)21-9-5-4-8-20-15-10-14(18)6-7-16(15)26(24,25)19-3/h6-7,10-11,19-20H,4-5,8-9,18H2,1-3H3,(H,21,22,23).
What are the key properties of 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide?
4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 142874918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).