4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine

C18H13BrN4 — CID 25114879

IUPAC4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine
SMILESNc1nccc(-c2cc(Br)cc(-c3cccc4[nH]ccc34)c2)n1
InChIInChI=1S/C18H13BrN4/c19-13-9-11(14-2-1-3-17-15(14)4-6-21-17)8-12(10-13)16-5-7-22-18(20)23-16/h1-10,21H,(H2,20,22,23)
InChIKeyORFGDTCOPCXGHL-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.64
Rot. Bonds2

About 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine

4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 25114879) has the molecular formula C18H13BrN4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine
PubChem CID25114879
Molecular FormulaC18H13BrN4
Molecular Weight365.23 g/mol
Exact Mass364.03
IUPAC Name4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine
SMILESNc1nccc(-c2cc(Br)cc(-c3cccc4[nH]ccc34)c2)n1
InChIInChI=1S/C18H13BrN4/c19-13-9-11(14-2-1-3-17-15(14)4-6-21-17)8-12(10-13)16-5-7-22-18(20)23-16/h1-10,21H,(H2,20,22,23)
InChIKeyORFGDTCOPCXGHL-UHFFFAOYSA-N
XLogP4.64
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine (CID 25114879) is 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine is Nc1nccc(-c2cc(Br)cc(-c3cccc4[nH]ccc34)c2)n1.
What is the InChIKey of 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ORFGDTCOPCXGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4/c19-13-9-11(14-2-1-3-17-15(14)4-6-21-17)8-12(10-13)16-5-7-22-18(20)23-16/h1-10,21H,(H2,20,22,23).
What are the key properties of 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine?
4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 365.23 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(1H-indol-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25114879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).