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

C15H19BrN4O2S2 — CID 59674030

IUPAC3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)C(C)O)n2)cc1
InChIInChI=1S/C15H19BrN4O2S2/c1-9(21)10(2)23-14-13(16)8-18-15(20-14)19-11-4-6-12(7-5-11)24(3,17)22/h4-10,17,21H,1-3H3,(H,18,19,20)
InChIKeyDULGHLDQYKRXTJ-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.88
Rot. Bonds6

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

3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol (PubChem CID 59674030) has the molecular formula C15H19BrN4O2S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
PubChem CID59674030
Molecular FormulaC15H19BrN4O2S2
Molecular Weight431.38 g/mol
Exact Mass430.01
IUPAC Name3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)C(C)O)n2)cc1
InChIInChI=1S/C15H19BrN4O2S2/c1-9(21)10(2)23-14-13(16)8-18-15(20-14)19-11-4-6-12(7-5-11)24(3,17)22/h4-10,17,21H,1-3H3,(H,18,19,20)
InChIKeyDULGHLDQYKRXTJ-UHFFFAOYSA-N
XLogP3.88
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The IUPAC name of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol (CID 59674030) is 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)C(C)O)n2)cc1.
What is the InChIKey of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
The InChIKey is DULGHLDQYKRXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S2/c1-9(21)10(2)23-14-13(16)8-18-15(20-14)19-11-4-6-12(7-5-11)24(3,17)22/h4-10,17,21H,1-3H3,(H,18,19,20).
What are the key properties of 3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol?
3-[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol has a molecular weight of 431.38 g/mol, XLogP of 3.88, 6 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]sulfanylbutan-2-ol is sourced from PubChem (CID 59674030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).