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

C12H18Br2N6O2S — CID 20846175

IUPAC4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide
SMILESBr.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIInChI=1S/C12H16N6O2S.2BrH/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);2*1H
InChIKeyHGHHFIABFLTLCY-UHFFFAOYSA-N
MW470.19 g/mol
LogP2.10
Rot. Bonds5

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

4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide (PubChem CID 20846175) has the molecular formula C12H18Br2N6O2S and a molecular weight of 470.19 g/mol. Its IUPAC name is 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide.

Molecular Properties

Compound Name4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide
PubChem CID20846175
Molecular FormulaC12H18Br2N6O2S
Molecular Weight470.19 g/mol
Exact Mass467.96
IUPAC Name4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide
SMILESBr.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIInChI=1S/C12H16N6O2S.2BrH/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);2*1H
InChIKeyHGHHFIABFLTLCY-UHFFFAOYSA-N
XLogP2.10
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.19
LogP ≤ 52.10
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;dihydrobromide?
The IUPAC name of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide (CID 20846175) is 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide.
What is the SMILES notation for 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide?
The canonical SMILES for 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide is Br.Br.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;dihydrobromide?
The InChIKey is HGHHFIABFLTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S.2BrH/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);2*1H.
What are the key properties of 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide?
4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrobromide has a molecular weight of 470.19 g/mol, XLogP of 2.10, 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;dihydrobromide is sourced from PubChem (CID 20846175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).