N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine

C20H22N6O2 — CID 133343785

IUPACN-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine
SMILESCCc1cc(N2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)ncn1
InChIInChI=1S/C20H22N6O2/c1-2-14-11-20(23-13-22-14)25-9-6-15(7-10-25)24-18-3-4-19(26(27)28)17-12-21-8-5-16(17)18/h3-5,8,11-13,15,24H,2,6-7,9-10H2,1H3
InChIKeyHGLFXCROFSETCO-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.58
Rot. Bonds5

About N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine

N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine (PubChem CID 133343785) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine
PubChem CID133343785
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine
SMILESCCc1cc(N2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)ncn1
InChIInChI=1S/C20H22N6O2/c1-2-14-11-20(23-13-22-14)25-9-6-15(7-10-25)24-18-3-4-19(26(27)28)17-12-21-8-5-16(17)18/h3-5,8,11-13,15,24H,2,6-7,9-10H2,1H3
InChIKeyHGLFXCROFSETCO-UHFFFAOYSA-N
XLogP3.58
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.58
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

N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 133343778
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133343808
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 31256612
6-ethyl-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-2-pyridin-4-ylpyrimidin-4-amine
CID 133358047
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259
N-(3-methylcyclopentyl)-5-nitroisoquinolin-8-amine
CID 103141963
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
2-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 146128905

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine (CID 133343785) is N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine is CCc1cc(N2CCC(Nc3ccc([N+](=O)[O-])c4cnccc34)CC2)ncn1.
What is the InChIKey of N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine?
The InChIKey is HGLFXCROFSETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-14-11-20(23-13-22-14)25-9-6-15(7-10-25)24-18-3-4-19(26(27)28)17-12-21-8-5-16(17)18/h3-5,8,11-13,15,24H,2,6-7,9-10H2,1H3.
What are the key properties of N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine?
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine has a molecular weight of 378.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 133343785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).