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

C8H13BrN4O3S — CID 136784807

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyJGXWFORFYAJSNI-UHFFFAOYSA-N
MW325.19 g/mol
LogP-0.16
Rot. Bonds5

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

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide (PubChem CID 136784807) has the molecular formula C8H13BrN4O3S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
PubChem CID136784807
Molecular FormulaC8H13BrN4O3S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H13BrN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeyJGXWFORFYAJSNI-UHFFFAOYSA-N
XLogP-0.16
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide (CID 136784807) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The InChIKey is JGXWFORFYAJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3S/c1-13(2)17(15,16)4-3-10-7-6(9)8(14)12-5-11-7/h5H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide has a molecular weight of 325.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 136784807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).