2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

C14H15Cl2N5 — CID 61255318

IUPAC2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESClCc1cnc(N2CCN(c3ncccn3)CC2)c(Cl)c1
InChIInChI=1S/C14H15Cl2N5/c15-9-11-8-12(16)13(19-10-11)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8,10H,4-7,9H2
InChIKeyHJILRSQCYUVGNF-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (PubChem CID 61255318) has the molecular formula C14H15Cl2N5 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
PubChem CID61255318
Molecular FormulaC14H15Cl2N5
Molecular Weight324.22 g/mol
Exact Mass323.07
IUPAC Name2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESClCc1cnc(N2CCN(c3ncccn3)CC2)c(Cl)c1
InChIInChI=1S/C14H15Cl2N5/c15-9-11-8-12(16)13(19-10-11)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8,10H,4-7,9H2
InChIKeyHJILRSQCYUVGNF-UHFFFAOYSA-N
XLogP2.59
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-1,4-oxazepane
CID 62972939
1-butan-2-yl-4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazine
CID 55116917
3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane
CID 63445999
3-chloro-5-(chloromethyl)-2-(4-ethyl-4-methylpiperidin-1-yl)pyridine
CID 63159235
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine
CID 63634317
2-[4-[4-(bromomethyl)-2-chlorophenyl]piperazin-1-yl]pyrimidine
CID 107079286
2-[4-[3-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 61255098
3-chloro-5-(chloromethyl)-2-imidazol-1-ylpyridine
CID 61257448
[5-chloro-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 62298416
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123796335
3-chloro-5-(chloromethyl)-2-(2,4-dimethylpiperidin-1-yl)pyridine
CID 62331827
4-chloro-6-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 118186340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (CID 61255318) is 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is ClCc1cnc(N2CCN(c3ncccn3)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The InChIKey is HJILRSQCYUVGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5/c15-9-11-8-12(16)13(19-10-11)20-4-6-21(7-5-20)14-17-2-1-3-18-14/h1-3,8,10H,4-7,9H2.
What are the key properties of 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine has a molecular weight of 324.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(chloromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 61255318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).