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

C16H21BrN4O2S2 — CID 59674004

IUPAC3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)O)n2)cc1
InChIInChI=1S/C16H21BrN4O2S2/c1-4-14(10(2)22)24-15-13(17)9-19-16(21-15)20-11-5-7-12(8-6-11)25(3,18)23/h5-10,14,18,22H,4H2,1-3H3,(H,19,20,21)
InChIKeyMKCHHXTWUNRKMA-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.27
Rot. Bonds7

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

3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol (PubChem CID 59674004) has the molecular formula C16H21BrN4O2S2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
PubChem CID59674004
Molecular FormulaC16H21BrN4O2S2
Molecular Weight445.41 g/mol
Exact Mass444.03
IUPAC Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)O)n2)cc1
InChIInChI=1S/C16H21BrN4O2S2/c1-4-14(10(2)22)24-15-13(17)9-19-16(21-15)20-11-5-7-12(8-6-11)25(3,18)23/h5-10,14,18,22H,4H2,1-3H3,(H,19,20,21)
InChIKeyMKCHHXTWUNRKMA-UHFFFAOYSA-N
XLogP4.27
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-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]sulfanylpentan-2-ol?
The IUPAC name of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol (CID 59674004) is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol.
What is the SMILES notation for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol?
The canonical SMILES for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(CC)C(C)O)n2)cc1.
What is the InChIKey of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol?
The InChIKey is MKCHHXTWUNRKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S2/c1-4-14(10(2)22)24-15-13(17)9-19-16(21-15)20-11-5-7-12(8-6-11)25(3,18)23/h5-10,14,18,22H,4H2,1-3H3,(H,19,20,21).
What are the key properties of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol?
3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol has a molecular weight of 445.41 g/mol, XLogP of 4.27, 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]sulfanylpentan-2-ol is sourced from PubChem (CID 59674004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).