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

C10H17BrN4O3S — CID 136956232

IUPACN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1nc[nH]c(=O)c1Br)S(C)(=O)=O
InChIInChI=1S/C10H17BrN4O3S/c1-3-15(19(2,17)18)6-4-5-12-9-8(11)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeyBWXLCVKQVHWFOZ-UHFFFAOYSA-N
MW353.24 g/mol
LogP0.62
Rot. Bonds7

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

N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 136956232) has the molecular formula C10H17BrN4O3S and a molecular weight of 353.24 g/mol. Its IUPAC name is N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID136956232
Molecular FormulaC10H17BrN4O3S
Molecular Weight353.24 g/mol
Exact Mass352.02
IUPAC NameN-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1nc[nH]c(=O)c1Br)S(C)(=O)=O
InChIInChI=1S/C10H17BrN4O3S/c1-3-15(19(2,17)18)6-4-5-12-9-8(11)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeyBWXLCVKQVHWFOZ-UHFFFAOYSA-N
XLogP0.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 136956232) is N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNc1nc[nH]c(=O)c1Br)S(C)(=O)=O.
What is the InChIKey of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is BWXLCVKQVHWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O3S/c1-3-15(19(2,17)18)6-4-5-12-9-8(11)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,16).
What are the key properties of N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 353.24 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 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]-N-ethylmethanesulfonamide is sourced from PubChem (CID 136956232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).