5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine

C9H15BrN4O2S — CID 114072524

IUPAC5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine
SMILESCC(C)(CNc1ncnc(N)c1Br)S(C)(=O)=O
InChIInChI=1S/C9H15BrN4O2S/c1-9(2,17(3,15)16)4-12-8-6(10)7(11)13-5-14-8/h5H,4H2,1-3H3,(H3,11,12,13,14)
InChIKeyBOWRQHBDMXLQCF-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.06
Rot. Bonds4

About 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine

5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine (PubChem CID 114072524) has the molecular formula C9H15BrN4O2S and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine
PubChem CID114072524
Molecular FormulaC9H15BrN4O2S
Molecular Weight323.22 g/mol
Exact Mass322.01
IUPAC Name5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine
SMILESCC(C)(CNc1ncnc(N)c1Br)S(C)(=O)=O
InChIInChI=1S/C9H15BrN4O2S/c1-9(2,17(3,15)16)4-12-8-6(10)7(11)13-5-14-8/h5H,4H2,1-3H3,(H3,11,12,13,14)
InChIKeyBOWRQHBDMXLQCF-UHFFFAOYSA-N
XLogP1.06
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.06
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-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine (CID 114072524) is 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine is CC(C)(CNc1ncnc(N)c1Br)S(C)(=O)=O.
What is the InChIKey of 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine?
The InChIKey is BOWRQHBDMXLQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2S/c1-9(2,17(3,15)16)4-12-8-6(10)7(11)13-5-14-8/h5H,4H2,1-3H3,(H3,11,12,13,14).
What are the key properties of 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine?
5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine has a molecular weight of 323.22 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114072524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).