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

C14H17BrN4O2S2 — CID 59674024

IUPAC1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SCC(C)O)n2)cc1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(20)8-22-13-12(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)
InChIKeyBMCMBYDRKUTWFB-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.49
Rot. Bonds6

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

1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol (PubChem CID 59674024) has the molecular formula C14H17BrN4O2S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol
PubChem CID59674024
Molecular FormulaC14H17BrN4O2S2
Molecular Weight417.35 g/mol
Exact Mass416.00
IUPAC Name1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SCC(C)O)n2)cc1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(20)8-22-13-12(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)
InChIKeyBMCMBYDRKUTWFB-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 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol?
The IUPAC name of 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol (CID 59674024) is 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SCC(C)O)n2)cc1.
What is the InChIKey of 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol?
The InChIKey is BMCMBYDRKUTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S2/c1-9(20)8-22-13-12(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 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol?
1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-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 1-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 59674024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).