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

C7H11BrN4O3S — CID 136757537

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c1-9-16(14,15)3-2-10-6-5(8)7(13)12-4-11-6/h4,9H,2-3H2,1H3,(H2,10,11,12,13)
InChIKeyGEPHZIUXHGFFHQ-UHFFFAOYSA-N
MW311.16 g/mol
LogP-0.51
Rot. Bonds5

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

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide (PubChem CID 136757537) has the molecular formula C7H11BrN4O3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
PubChem CID136757537
Molecular FormulaC7H11BrN4O3S
Molecular Weight311.16 g/mol
Exact Mass309.97
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H11BrN4O3S/c1-9-16(14,15)3-2-10-6-5(8)7(13)12-4-11-6/h4,9H,2-3H2,1H3,(H2,10,11,12,13)
InChIKeyGEPHZIUXHGFFHQ-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide (CID 136757537) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The InChIKey is GEPHZIUXHGFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O3S/c1-9-16(14,15)3-2-10-6-5(8)7(13)12-4-11-6/h4,9H,2-3H2,1H3,(H2,10,11,12,13).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide 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 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylethanesulfonamide is sourced from PubChem (CID 136757537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).