2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H21N5O3 — CID 90516644

IUPAC2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C22H21N5O3/c28-22(14-17-6-8-19(9-7-17)27(29)30)26-12-10-25(11-13-26)21-15-20(23-16-24-21)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2
InChIKeyLIMFWJBHXAHNIY-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.94
Rot. Bonds5

About 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 90516644) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID90516644
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C22H21N5O3/c28-22(14-17-6-8-19(9-7-17)27(29)30)26-12-10-25(11-13-26)21-15-20(23-16-24-21)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2
InChIKeyLIMFWJBHXAHNIY-UHFFFAOYSA-N
XLogP2.94
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.94
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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Related Compounds

(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
2-(4-bromophenyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106871
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
N-(4-ethylphenyl)-4-(6-phenylpyrimidin-4-yl)piperazine-1-carboxamide
CID 53104085

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 90516644) is 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is LIMFWJBHXAHNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(14-17-6-8-19(9-7-17)27(29)30)26-12-10-25(11-13-26)21-15-20(23-16-24-21)18-4-2-1-3-5-18/h1-9,15-16H,10-14H2.
What are the key properties of 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 403.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90516644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).