(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

C9H11BrN4 — CID 71173369

IUPAC(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1cnc(N2C[C@@H]3C[C@H]2CN3)nc1
InChIInChI=1S/C9H11BrN4/c10-6-2-12-9(13-3-6)14-5-7-1-8(14)4-11-7/h2-3,7-8,11H,1,4-5H2/t7-,8-/m0/s1
InChIKeyXYJOKNMLKGMNDK-YUMQZZPRSA-N
MW255.12 g/mol
LogP0.79
Rot. Bonds1

About (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 71173369) has the molecular formula C9H11BrN4 and a molecular weight of 255.12 g/mol. Its IUPAC name is (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID71173369
Molecular FormulaC9H11BrN4
Molecular Weight255.12 g/mol
Exact Mass254.02
IUPAC Name(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1cnc(N2C[C@@H]3C[C@H]2CN3)nc1
InChIInChI=1S/C9H11BrN4/c10-6-2-12-9(13-3-6)14-5-7-1-8(14)4-11-7/h2-3,7-8,11H,1,4-5H2/t7-,8-/m0/s1
InChIKeyXYJOKNMLKGMNDK-YUMQZZPRSA-N
XLogP0.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 71173369) is (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is Brc1cnc(N2C[C@@H]3C[C@H]2CN3)nc1.
What is the InChIKey of (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XYJOKNMLKGMNDK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H11BrN4/c10-6-2-12-9(13-3-6)14-5-7-1-8(14)4-11-7/h2-3,7-8,11H,1,4-5H2/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 255.12 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 71173369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).