4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine

C12H16BrN7 — CID 166492499

IUPAC4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
SMILESCNC1CN(c2cc(-c3cn(C)nc3Br)nc(N)n2)C1
InChIInChI=1S/C12H16BrN7/c1-15-7-4-20(5-7)10-3-9(16-12(14)17-10)8-6-19(2)18-11(8)13/h3,6-7,15H,4-5H2,1-2H3,(H2,14,16,17)
InChIKeyUKLFXMHLILZXHW-UHFFFAOYSA-N
MW338.21 g/mol
LogP0.63
Rot. Bonds3

About 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine

4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine (PubChem CID 166492499) has the molecular formula C12H16BrN7 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
PubChem CID166492499
Molecular FormulaC12H16BrN7
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
SMILESCNC1CN(c2cc(-c3cn(C)nc3Br)nc(N)n2)C1
InChIInChI=1S/C12H16BrN7/c1-15-7-4-20(5-7)10-3-9(16-12(14)17-10)8-6-19(2)18-11(8)13/h3,6-7,15H,4-5H2,1-2H3,(H2,14,16,17)
InChIKeyUKLFXMHLILZXHW-UHFFFAOYSA-N
XLogP0.63
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine (CID 166492499) is 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine is CNC1CN(c2cc(-c3cn(C)nc3Br)nc(N)n2)C1.
What is the InChIKey of 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
The InChIKey is UKLFXMHLILZXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN7/c1-15-7-4-20(5-7)10-3-9(16-12(14)17-10)8-6-19(2)18-11(8)13/h3,6-7,15H,4-5H2,1-2H3,(H2,14,16,17).
What are the key properties of 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine?
4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine has a molecular weight of 338.21 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1-methylpyrazol-4-yl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 166492499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).