4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C21H19BrN4O2S — CID 118737087

IUPAC4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C21H19BrN4O2S/c1-12-8-13(2)20(14(3)9-12)29(27,28)26-11-17(18-6-7-24-21(23)25-18)16-10-15(22)4-5-19(16)26/h4-11H,1-3H3,(H2,23,24,25)
InChIKeyNGQKBDMVRNMQFJ-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.61
Rot. Bonds3

About 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737087) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737087
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C21H19BrN4O2S/c1-12-8-13(2)20(14(3)9-12)29(27,28)26-11-17(18-6-7-24-21(23)25-18)16-10-15(22)4-5-19(16)26/h4-11H,1-3H3,(H2,23,24,25)
InChIKeyNGQKBDMVRNMQFJ-UHFFFAOYSA-N
XLogP4.61
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737087) is 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is Cc1cc(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1.
What is the InChIKey of 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is NGQKBDMVRNMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c1-12-8-13(2)20(14(3)9-12)29(27,28)26-11-17(18-6-7-24-21(23)25-18)16-10-15(22)4-5-19(16)26/h4-11H,1-3H3,(H2,23,24,25).
What are the key properties of 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 471.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).