5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine

C8H13BrN4O2S — CID 91650182

IUPAC5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCS(C)(=O)=O)ncc1Br
InChIInChI=1S/C8H13BrN4O2S/c1-10-7-6(9)5-12-8(13-7)11-3-4-16(2,14)15/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyBARIBEMIJJMAEE-UHFFFAOYSA-N
MW309.19 g/mol
LogP0.74
Rot. Bonds5

About 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine

5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine (PubChem CID 91650182) has the molecular formula C8H13BrN4O2S and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
PubChem CID91650182
Molecular FormulaC8H13BrN4O2S
Molecular Weight309.19 g/mol
Exact Mass307.99
IUPAC Name5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCS(C)(=O)=O)ncc1Br
InChIInChI=1S/C8H13BrN4O2S/c1-10-7-6(9)5-12-8(13-7)11-3-4-16(2,14)15/h5H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyBARIBEMIJJMAEE-UHFFFAOYSA-N
XLogP0.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine (CID 91650182) is 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine is CNc1nc(NCCS(C)(=O)=O)ncc1Br.
What is the InChIKey of 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
The InChIKey is BARIBEMIJJMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2S/c1-10-7-6(9)5-12-8(13-7)11-3-4-16(2,14)15/h5H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine?
5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine has a molecular weight of 309.19 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91650182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).