3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol

C17H23BrN4O2S2 — CID 59673994

IUPAC3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)(C)O)n2)cc1
InChIInChI=1S/C17H23BrN4O2S2/c1-5-14(17(2,3)23)25-15-13(18)10-20-16(22-15)21-11-6-8-12(9-7-11)26(4,19)24/h6-10,14,19,23H,5H2,1-4H3,(H,20,21,22)
InChIKeyCTBIJMZOVXFZMW-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.66
Rot. Bonds7

About 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol

3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol (PubChem CID 59673994) has the molecular formula C17H23BrN4O2S2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol
PubChem CID59673994
Molecular FormulaC17H23BrN4O2S2
Molecular Weight459.44 g/mol
Exact Mass458.04
IUPAC Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)(C)O)n2)cc1
InChIInChI=1S/C17H23BrN4O2S2/c1-5-14(17(2,3)23)25-15-13(18)10-20-16(22-15)21-11-6-8-12(9-7-11)26(4,19)24/h6-10,14,19,23H,5H2,1-4H3,(H,20,21,22)
InChIKeyCTBIJMZOVXFZMW-UHFFFAOYSA-N
XLogP4.66
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol?
The IUPAC name of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol (CID 59673994) is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol.
What is the SMILES notation for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol?
The canonical SMILES for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)(C)O)n2)cc1.
What is the InChIKey of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol?
The InChIKey is CTBIJMZOVXFZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2S2/c1-5-14(17(2,3)23)25-15-13(18)10-20-16(22-15)21-11-6-8-12(9-7-11)26(4,19)24/h6-10,14,19,23H,5H2,1-4H3,(H,20,21,22).
What are the key properties of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol?
3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol has a molecular weight of 459.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol is sourced from PubChem (CID 59673994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).