(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C15H15N5O3 — CID 727064

IUPAC(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H15N5O3/c21-14(12-3-1-4-13(11-12)20(22)23)18-7-9-19(10-8-18)15-16-5-2-6-17-15/h1-6,11H,7-10H2
InChIKeyZYJZKLFLABNUNG-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.35
Rot. Bonds3

About (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 727064) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID727064
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H15N5O3/c21-14(12-3-1-4-13(11-12)20(22)23)18-7-9-19(10-8-18)15-16-5-2-6-17-15/h1-6,11H,7-10H2
InChIKeyZYJZKLFLABNUNG-UHFFFAOYSA-N
XLogP1.35
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.35
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

4-Pyrimidinecarboxamide,2-amino-6-phenyl-n-(2-pyridinylmethyl)-
CID 44520942
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine
CID 843085
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
[1-(3-Nitro-2-pyridyl)-4-piperidyl](phenyl)methanone
CID 2740757
(2-Chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 881100
4-Nitro-N-pyrimidin-2-yl-benzamide
CID 235802
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
2-[4-(4-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 765089
(4-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
2-[4-(2-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 1377059

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 727064) is (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZYJZKLFLABNUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-14(12-3-1-4-13(11-12)20(22)23)18-7-9-19(10-8-18)15-16-5-2-6-17-15/h1-6,11H,7-10H2.
What are the key properties of (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 313.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).