6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine

C21H17BrN6 — CID 5016462

IUPAC6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine
SMILESCc1cnc(CNc2cc(-c3cncc(Br)c3)nc(-c3ccccc3)n2)cn1
InChIInChI=1S/C21H17BrN6/c1-14-9-25-18(12-24-14)13-26-20-8-19(16-7-17(22)11-23-10-16)27-21(28-20)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,28)
InChIKeyJOAHPNIKHIVCAA-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.68
Rot. Bonds5

About 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine

6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine (PubChem CID 5016462) has the molecular formula C21H17BrN6 and a molecular weight of 433.31 g/mol. Its IUPAC name is 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine
PubChem CID5016462
Molecular FormulaC21H17BrN6
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine
SMILESCc1cnc(CNc2cc(-c3cncc(Br)c3)nc(-c3ccccc3)n2)cn1
InChIInChI=1S/C21H17BrN6/c1-14-9-25-18(12-24-14)13-26-20-8-19(16-7-17(22)11-23-10-16)27-21(28-20)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,28)
InChIKeyJOAHPNIKHIVCAA-UHFFFAOYSA-N
XLogP4.68
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine (CID 5016462) is 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine is Cc1cnc(CNc2cc(-c3cncc(Br)c3)nc(-c3ccccc3)n2)cn1.
What is the InChIKey of 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine?
The InChIKey is JOAHPNIKHIVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6/c1-14-9-25-18(12-24-14)13-26-20-8-19(16-7-17(22)11-23-10-16)27-21(28-20)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,26,27,28).
What are the key properties of 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine?
6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine has a molecular weight of 433.31 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-pyridinyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 5016462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).