2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol

C14H17BrN4O2S2 — CID 59674012

IUPAC2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CO)n2)cc1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(8-20)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(2,16)21/h3-7,9,16,20H,8H2,1-2H3,(H,17,18,19)
InChIKeyWWAYNSNYYIIADR-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.49
Rot. Bonds6

About 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol

2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol (PubChem CID 59674012) has the molecular formula C14H17BrN4O2S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
PubChem CID59674012
Molecular FormulaC14H17BrN4O2S2
Molecular Weight417.35 g/mol
Exact Mass416.00
IUPAC Name2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CO)n2)cc1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(8-20)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(2,16)21/h3-7,9,16,20H,8H2,1-2H3,(H,17,18,19)
InChIKeyWWAYNSNYYIIADR-UHFFFAOYSA-N
XLogP3.49
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The IUPAC name of 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol (CID 59674012) is 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CO)n2)cc1.
What is the InChIKey of 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
The InChIKey is WWAYNSNYYIIADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S2/c1-9(8-20)22-13-12(15)7-17-14(19-13)18-10-3-5-11(6-4-10)23(2,16)21/h3-7,9,16,20H,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol?
2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol has a molecular weight of 417.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 59674012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).