2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

C14H16ClN5 — CID 61255098

IUPAC2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESClCc1cccnc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H16ClN5/c15-11-12-3-1-4-16-13(12)19-7-9-20(10-8-19)14-17-5-2-6-18-14/h1-6H,7-11H2
InChIKeyQUMWRAXMIMWSNI-UHFFFAOYSA-N
MW289.77 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (PubChem CID 61255098) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
PubChem CID61255098
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESClCc1cccnc1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H16ClN5/c15-11-12-3-1-4-16-13(12)19-7-9-20(10-8-19)14-17-5-2-6-18-14/h1-6H,7-11H2
InChIKeyQUMWRAXMIMWSNI-UHFFFAOYSA-N
XLogP1.94
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (CID 61255098) is 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is ClCc1cccnc1N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The InChIKey is QUMWRAXMIMWSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c15-11-12-3-1-4-16-13(12)19-7-9-20(10-8-19)14-17-5-2-6-18-14/h1-6H,7-11H2.
What are the key properties of 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine has a molecular weight of 289.77 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 61255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).