N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide

C7H11BrN4O3S — CID 136956127

IUPACN-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c1-16(14,15)12-3-2-9-6-5(8)7(13)11-4-10-6/h4,12H,2-3H2,1H3,(H2,9,10,11,13)
InChIKeyPWEBDNVOWYFOFF-UHFFFAOYSA-N
MW311.16 g/mol
LogP-0.51
Rot. Bonds5

About N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 136956127) has the molecular formula C7H11BrN4O3S and a molecular weight of 311.16 g/mol. Its IUPAC name is N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID136956127
Molecular FormulaC7H11BrN4O3S
Molecular Weight311.16 g/mol
Exact Mass309.97
IUPAC NameN-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c1-16(14,15)12-3-2-9-6-5(8)7(13)11-4-10-6/h4,12H,2-3H2,1H3,(H2,9,10,11,13)
InChIKeyPWEBDNVOWYFOFF-UHFFFAOYSA-N
XLogP-0.51
TPSA103.95 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 ≤ 5-0.51
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-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 136956127) is N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is PWEBDNVOWYFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O3S/c1-16(14,15)12-3-2-9-6-5(8)7(13)11-4-10-6/h4,12H,2-3H2,1H3,(H2,9,10,11,13).
What are the key properties of N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 311.16 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 136956127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).