3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide

C7H11BrN4O3S — CID 136956349

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyJMMSJQNZNSJIJG-UHFFFAOYSA-N
MW311.16 g/mol
LogP-0.38
Rot. Bonds5

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 136956349) has the molecular formula C7H11BrN4O3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID136956349
Molecular FormulaC7H11BrN4O3S
Molecular Weight311.16 g/mol
Exact Mass309.97
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13)
InChIKeyJMMSJQNZNSJIJG-UHFFFAOYSA-N
XLogP-0.38
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750489
N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 136757530
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757537
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 136757539
N-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136757541
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 136784807
5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955979
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136956105
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136956107
2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethanesulfonamide
CID 136956108
N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 136956127
5-bromo-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136956192

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide (CID 136956349) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is JMMSJQNZNSJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O3S/c8-5-6(11-4-12-7(5)13)10-2-1-3-16(9,14)15/h4H,1-3H2,(H2,9,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 311.16 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 136956349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).