4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine

C12H18ClN5 — CID 22414342

IUPAC4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine
SMILESClc1cc(N2CCCC2)nc(N2CCNCC2)n1
InChIInChI=1S/C12H18ClN5/c13-10-9-11(17-5-1-2-6-17)16-12(15-10)18-7-3-14-4-8-18/h9,14H,1-8H2
InChIKeyDBASTYJKAGWYPH-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.14
Rot. Bonds2

About 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine

4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 22414342) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine
PubChem CID22414342
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine
SMILESClc1cc(N2CCCC2)nc(N2CCNCC2)n1
InChIInChI=1S/C12H18ClN5/c13-10-9-11(17-5-1-2-6-17)16-12(15-10)18-7-3-14-4-8-18/h9,14H,1-8H2
InChIKeyDBASTYJKAGWYPH-UHFFFAOYSA-N
XLogP1.14
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine (CID 22414342) is 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine is Clc1cc(N2CCCC2)nc(N2CCNCC2)n1.
What is the InChIKey of 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is DBASTYJKAGWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c13-10-9-11(17-5-1-2-6-17)16-12(15-10)18-7-3-14-4-8-18/h9,14H,1-8H2.
What are the key properties of 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine?
4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 267.76 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-piperazin-1-yl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 22414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).