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

C17H19N5O4 — CID 60550260

IUPAC1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H19N5O4/c1-26-15-6-7-18-17(19-15)21-10-8-20(9-11-21)16(23)12-13-4-2-3-5-14(13)22(24)25/h2-7H,8-12H2,1H3
InChIKeySXIJIHCEDHFMNT-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.28
Rot. Bonds5

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

1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 60550260) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID60550260
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H19N5O4/c1-26-15-6-7-18-17(19-15)21-10-8-20(9-11-21)16(23)12-13-4-2-3-5-14(13)22(24)25/h2-7H,8-12H2,1H3
InChIKeySXIJIHCEDHFMNT-UHFFFAOYSA-N
XLogP1.28
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 60550304
(3R)-3-cyclopropyl-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95159800
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 77088462
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206927
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
CID 22617971
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 56798160
(2S)-2-methoxy-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95589754
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 60550260) is 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is COc1ccnc(N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is SXIJIHCEDHFMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-26-15-6-7-18-17(19-15)21-10-8-20(9-11-21)16(23)12-13-4-2-3-5-14(13)22(24)25/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 357.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 60550260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).