N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C17H21N7O3 — CID 119120065

IUPACN'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O3/c1-27-15-4-3-13(11-14(15)24(25)26)12-21-16(18)22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H2,18,21)
InChIKeyQZYDKWMLKWNAAG-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.03
Rot. Bonds5

About N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119120065) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119120065
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC NameN'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O3/c1-27-15-4-3-13(11-14(15)24(25)26)12-21-16(18)22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H2,18,21)
InChIKeyQZYDKWMLKWNAAG-UHFFFAOYSA-N
XLogP1.03
TPSA123.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120064
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119120062
N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130738
N'-[(4-methyl-3-methylsulfonylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120580542
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121203
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111095770
N'-[(4-methoxy-3-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111095769
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119120065) is N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is COc1ccc(C/N=C(\N)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is QZYDKWMLKWNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-27-15-4-3-13(11-14(15)24(25)26)12-21-16(18)22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H2,18,21).
What are the key properties of N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 371.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119120065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).