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

C17H22N6O3 — CID 23490321

IUPAC6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N6O3/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-13-4-6-14(26-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyZOGKDMUBJUGQHY-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.28
Rot. Bonds6

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

6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23490321) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID23490321
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22N6O3/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-13-4-6-14(26-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyZOGKDMUBJUGQHY-UHFFFAOYSA-N
XLogP2.28
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine (CID 23490321) is 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is CCN1CCN(c2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is ZOGKDMUBJUGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-3-21-8-10-22(11-9-21)17-15(23(24)25)16(18-12-19-17)20-13-4-6-14(26-2)7-5-13/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-methoxyphenyl)-5-nitropyrimidin-4-amine?
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 358.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).