6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine

C17H22N6O2 — CID 23490316

IUPAC6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N6O2/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyLFWUPWAMUBYDQX-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.58
Rot. Bonds5

About 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine

6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23490316) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23490316
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N6O2/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyLFWUPWAMUBYDQX-UHFFFAOYSA-N
XLogP2.58
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
2-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23490289
N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490302
2-[4-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492642
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine (CID 23490316) is 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine is CCN1CCN(c2ncnc(Nc3ccc(C)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is LFWUPWAMUBYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine?
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 342.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).