4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

C12H16N6O2S — CID 5312145

IUPAC4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
SMILESCNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIInChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyJELFWSXQTXRMAJ-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.94
Rot. Bonds5

About 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide

4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 5312145) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
PubChem CID5312145
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide
SMILESCNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIInChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyJELFWSXQTXRMAJ-UHFFFAOYSA-N
XLogP0.94
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide (CID 5312145) is 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide is CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1.
What is the InChIKey of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is JELFWSXQTXRMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide?
4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 308.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 5312145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).