3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide

C7H12BrN5O2S — CID 80819569

IUPAC3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNc1ncc(Br)c(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C7H12BrN5O2S/c8-5-4-12-7(9)13-6(5)11-2-1-3-16(10,14)15/h4H,1-3H2,(H2,10,14,15)(H3,9,11,12,13)
InChIKeyCGIUKXSOLLUGEM-UHFFFAOYSA-N
MW310.18 g/mol
LogP-0.09
Rot. Bonds5

About 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 80819569) has the molecular formula C7H12BrN5O2S and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID80819569
Molecular FormulaC7H12BrN5O2S
Molecular Weight310.18 g/mol
Exact Mass308.99
IUPAC Name3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNc1ncc(Br)c(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C7H12BrN5O2S/c8-5-4-12-7(9)13-6(5)11-2-1-3-16(10,14)15/h4H,1-3H2,(H2,10,14,15)(H3,9,11,12,13)
InChIKeyCGIUKXSOLLUGEM-UHFFFAOYSA-N
XLogP-0.09
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-bromopyrimidin-4-yl)amino]ethanol
CID 80766317
2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethanesulfonamide
CID 131140623
2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787091
3-[(2,5-dichloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 79632714
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
CID 106997682
5-bromo-4-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80827758
2-[(5-bromopyrimidin-4-yl)amino]ethanesulfonamide
CID 66340107
5-bromo-4-N-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine
CID 80791970
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-1-methoxybutan-2-ol
CID 106248797
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80818913
5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 80844137
5-amino-6-(3-sulfamoylpropylamino)pyridine-2-carboxylic acid
CID 114406222

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide (CID 80819569) is 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide is Nc1ncc(Br)c(NCCCS(N)(=O)=O)n1.
What is the InChIKey of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is CGIUKXSOLLUGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN5O2S/c8-5-4-12-7(9)13-6(5)11-2-1-3-16(10,14)15/h4H,1-3H2,(H2,10,14,15)(H3,9,11,12,13).
What are the key properties of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 310.18 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 80819569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).