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

C8H13BrN4O3S — CID 106997682

IUPAC3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
SMILESCOc1nc(NCCCS(N)(=O)=O)ncc1Br
InChIInChI=1S/C8H13BrN4O3S/c1-16-7-6(9)5-12-8(13-7)11-3-2-4-17(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13)
InChIKeyHCWZPUPDEUXKDM-UHFFFAOYSA-N
MW325.19 g/mol
LogP0.34
Rot. Bonds6

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

3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide (PubChem CID 106997682) has the molecular formula C8H13BrN4O3S and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
PubChem CID106997682
Molecular FormulaC8H13BrN4O3S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC Name3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide
SMILESCOc1nc(NCCCS(N)(=O)=O)ncc1Br
InChIInChI=1S/C8H13BrN4O3S/c1-16-7-6(9)5-12-8(13-7)11-3-2-4-17(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13)
InChIKeyHCWZPUPDEUXKDM-UHFFFAOYSA-N
XLogP0.34
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N-methylethanesulfonamide
CID 106337859
5-bromo-4-methoxy-N-(4-methoxybutyl)pyrimidin-2-amine
CID 103745831
5-bromo-4-methoxy-N-(2-methoxyethyl)pyrimidin-2-amine
CID 103726573
5-[(5-bromo-4-methoxypyrimidin-2-yl)amino]pentan-2-ol
CID 107269299
5-bromo-4-methoxy-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 103746080
N'-(5-bromo-4-methoxypyrimidin-2-yl)-N-cyclopropylethane-1,2-diamine
CID 106998101
5-bromo-N-[(2-bromophenyl)methyl]-4-methoxypyrimidin-2-amine
CID 103745919
3-[(2-amino-5-bromopyrimidin-4-yl)amino]propane-1-sulfonamide
CID 80819569
5-bromo-4-methoxy-N-(3-methylsulfanylbutyl)pyrimidin-2-amine
CID 106997923
5-bromo-N-(2-cyclobutylethyl)-4-methoxypyrimidin-2-amine
CID 103748709
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 103745842
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N,N-diethylpropanamide
CID 103745855

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide (CID 106997682) is 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide is COc1nc(NCCCS(N)(=O)=O)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide?
The InChIKey is HCWZPUPDEUXKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3S/c1-16-7-6(9)5-12-8(13-7)11-3-2-4-17(10,14)15/h5H,2-4H2,1H3,(H2,10,14,15)(H,11,12,13).
What are the key properties of 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide?
3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide has a molecular weight of 325.19 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 106997682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).