2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine

C15H16ClN5O2 — CID 791351

IUPAC2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H16ClN5O2/c16-14-3-2-13(21(22)23)10-12(14)11-19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2
InChIKeyXJFITCGGNQPLHI-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 791351) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID791351
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H16ClN5O2/c16-14-3-2-13(21(22)23)10-12(14)11-19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2
InChIKeyXJFITCGGNQPLHI-UHFFFAOYSA-N
XLogP2.36
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (CID 791351) is 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1ccc(Cl)c(CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is XJFITCGGNQPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c16-14-3-2-13(21(22)23)10-12(14)11-19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10H,6-9,11H2.
What are the key properties of 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 333.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 791351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).