5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

C15H19BrN4OS2 — CID 59674060

IUPAC5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CC)n2)cc1
InChIInChI=1S/C15H19BrN4OS2/c1-4-10(2)22-14-13(16)9-18-15(20-14)19-11-5-7-12(8-6-11)23(3,17)21/h5-10,17H,4H2,1-3H3,(H,18,19,20)
InChIKeyYEPIOFDLMGAKEX-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.91
Rot. Bonds6

About 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (PubChem CID 59674060) has the molecular formula C15H19BrN4OS2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
PubChem CID59674060
Molecular FormulaC15H19BrN4OS2
Molecular Weight415.38 g/mol
Exact Mass414.02
IUPAC Name5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CC)n2)cc1
InChIInChI=1S/C15H19BrN4OS2/c1-4-10(2)22-14-13(16)9-18-15(20-14)19-11-5-7-12(8-6-11)23(3,17)21/h5-10,17H,4H2,1-3H3,(H,18,19,20)
InChIKeyYEPIOFDLMGAKEX-UHFFFAOYSA-N
XLogP4.91
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (CID 59674060) is 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(SC(C)CC)n2)cc1.
What is the InChIKey of 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The InChIKey is YEPIOFDLMGAKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS2/c1-4-10(2)22-14-13(16)9-18-15(20-14)19-11-5-7-12(8-6-11)23(3,17)21/h5-10,17H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine has a molecular weight of 415.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-butan-2-ylsulfanyl-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59674060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).