N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

C8H13BrN4O3S — CID 136757530

IUPACN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O3S/c1-17(15,16)13-4-2-3-10-7-6(9)8(14)12-5-11-7/h5,13H,2-4H2,1H3,(H2,10,11,12,14)
InChIKeyRSLYDZAMKSRCDL-UHFFFAOYSA-N
MW325.19 g/mol
LogP-0.12
Rot. Bonds6

About N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide

N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 136757530) has the molecular formula C8H13BrN4O3S and a molecular weight of 325.19 g/mol. Its IUPAC name is N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
PubChem CID136757530
Molecular FormulaC8H13BrN4O3S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC NameN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O3S/c1-17(15,16)13-4-2-3-10-7-6(9)8(14)12-5-11-7/h5,13H,2-4H2,1H3,(H2,10,11,12,14)
InChIKeyRSLYDZAMKSRCDL-UHFFFAOYSA-N
XLogP-0.12
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide (CID 136757530) is N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is RSLYDZAMKSRCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3S/c1-17(15,16)13-4-2-3-10-7-6(9)8(14)12-5-11-7/h5,13H,2-4H2,1H3,(H2,10,11,12,14).
What are the key properties of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 325.19 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 136757530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).