5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine

C8H9BrClN3 — CID 44558540

IUPAC5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine
SMILESClc1ncc(Br)c(N2CCCC2)n1
InChIInChI=1S/C8H9BrClN3/c9-6-5-11-8(10)12-7(6)13-3-1-2-4-13/h5H,1-4H2
InChIKeyDZUHQNZYRAYTGU-UHFFFAOYSA-N
MW262.54 g/mol
LogP2.49
Rot. Bonds1

About 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine

5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine (PubChem CID 44558540) has the molecular formula C8H9BrClN3 and a molecular weight of 262.54 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine
PubChem CID44558540
Molecular FormulaC8H9BrClN3
Molecular Weight262.54 g/mol
Exact Mass260.97
IUPAC Name5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine
SMILESClc1ncc(Br)c(N2CCCC2)n1
InChIInChI=1S/C8H9BrClN3/c9-6-5-11-8(10)12-7(6)13-3-1-2-4-13/h5H,1-4H2
InChIKeyDZUHQNZYRAYTGU-UHFFFAOYSA-N
XLogP2.49
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine (CID 44558540) is 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine is Clc1ncc(Br)c(N2CCCC2)n1.
What is the InChIKey of 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine?
The InChIKey is DZUHQNZYRAYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3/c9-6-5-11-8(10)12-7(6)13-3-1-2-4-13/h5H,1-4H2.
What are the key properties of 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine?
5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine has a molecular weight of 262.54 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 44558540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).