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

C22H21N5O3 — CID 56537459

IUPAC2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5O3/c28-21(16-18-8-4-5-9-19(18)27(29)30)26-14-12-25(13-15-26)20-10-11-23-22(24-20)17-6-2-1-3-7-17/h1-11H,12-16H2
InChIKeyMLXAVBJAFBVMKZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.94
Rot. Bonds5

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

2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 56537459) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID56537459
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5O3/c28-21(16-18-8-4-5-9-19(18)27(29)30)26-14-12-25(13-15-26)20-10-11-23-22(24-20)17-6-2-1-3-7-17/h1-11H,12-16H2
InChIKeyMLXAVBJAFBVMKZ-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-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
(E)-3-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537465
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60550260
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 56537169
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 56537459) is 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is MLXAVBJAFBVMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-21(16-18-8-4-5-9-19(18)27(29)30)26-14-12-25(13-15-26)20-10-11-23-22(24-20)17-6-2-1-3-7-17/h1-11H,12-16H2.
What are the key properties of 2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-nitrophenyl)-1-[4-(2-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-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56537459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).