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

C15H17N5O2 — CID 1377059

IUPAC2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H17N5O2/c21-20(22)14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7H,8-12H2
InChIKeyQXHQZPDDDQUEJH-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.71
Rot. Bonds4

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

2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 1377059) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID1377059
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H17N5O2/c21-20(22)14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7H,8-12H2
InChIKeyQXHQZPDDDQUEJH-UHFFFAOYSA-N
XLogP1.71
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.71
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-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine (CID 1377059) is 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1ccccc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is QXHQZPDDDQUEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c21-20(22)14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7H,8-12H2.
What are the key properties of 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 299.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 1377059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).