4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine

C21H25FN6O2 — CID 140572087

IUPAC4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine
SMILESCCN(CCF)c1ccc(Nc2nc(-n3ccnc3C(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25FN6O2/c1-4-26(13-11-22)17-7-5-16(6-8-17)24-20-18(28(29)30)9-10-19(25-20)27-14-12-23-21(27)15(2)3/h5-10,12,14-15H,4,11,13H2,1-3H3,(H,24,25)
InChIKeyHMXMWCBDSCNADZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.84
Rot. Bonds9

About 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine

4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine (PubChem CID 140572087) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine
PubChem CID140572087
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine
SMILESCCN(CCF)c1ccc(Nc2nc(-n3ccnc3C(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25FN6O2/c1-4-26(13-11-22)17-7-5-16(6-8-17)24-20-18(28(29)30)9-10-19(25-20)27-14-12-23-21(27)15(2)3/h5-10,12,14-15H,4,11,13H2,1-3H3,(H,24,25)
InChIKeyHMXMWCBDSCNADZ-UHFFFAOYSA-N
XLogP4.84
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine
CID 140572053
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
6-(2-ethylimidazol-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473397
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
2-N-(4-methoxyphenyl)-6-N-(2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 67995867
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
6-fluoro-N-[4-(methoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 171495426
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine (CID 140572087) is 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine is CCN(CCF)c1ccc(Nc2nc(-n3ccnc3C(C)C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine?
The InChIKey is HMXMWCBDSCNADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-4-26(13-11-22)17-7-5-16(6-8-17)24-20-18(28(29)30)9-10-19(25-20)27-14-12-23-21(27)15(2)3/h5-10,12,14-15H,4,11,13H2,1-3H3,(H,24,25).
What are the key properties of 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine?
4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine has a molecular weight of 412.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine is sourced from PubChem (CID 140572087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).