5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine

C17H20N6O2 — CID 66857392

IUPAC5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C/C=C/c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O2/c18-16-15(23(24)25)17(20-13-19-16)22-11-9-21(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2,(H2,18,19,20)/b7-4+
InChIKeyWDIUIVFNIGOLIU-QPJJXVBHSA-N
MW340.39 g/mol
LogP1.80
Rot. Bonds5

About 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine

5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 66857392) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID66857392
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C/C=C/c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N6O2/c18-16-15(23(24)25)17(20-13-19-16)22-11-9-21(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2,(H2,18,19,20)/b7-4+
InChIKeyWDIUIVFNIGOLIU-QPJJXVBHSA-N
XLogP1.80
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.80
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

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidine
CID 3324253
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 80823756
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 175650898
6-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133407339
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7067035
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 54155520
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 2960342
7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 4594023

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine (CID 66857392) is 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCN(C/C=C/c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is WDIUIVFNIGOLIU-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H20N6O2/c18-16-15(23(24)25)17(20-13-19-16)22-11-9-21(10-12-22)8-4-7-14-5-2-1-3-6-14/h1-7,13H,8-12H2,(H2,18,19,20)/b7-4+.
What are the key properties of 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine?
5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 340.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 66857392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).