3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine

C19H21FN6O2S — CID 67995522

IUPAC3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
SMILESCC1=NCCN1c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCSCC2F)n1
InChIInChI=1S/C19H21FN6O2S/c1-14-21-9-10-23(14)18-8-7-16(26(27)28)19(22-18)25(15-5-3-2-4-6-15)24-11-12-29-13-17(24)20/h2-8,17H,9-13H2,1H3
InChIKeyDMCGEZDBLGYHBS-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.63
Rot. Bonds5

About 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine

3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine (PubChem CID 67995522) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine.

Molecular Properties

Compound Name3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
PubChem CID67995522
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
SMILESCC1=NCCN1c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCSCC2F)n1
InChIInChI=1S/C19H21FN6O2S/c1-14-21-9-10-23(14)18-8-7-16(26(27)28)19(22-18)25(15-5-3-2-4-6-15)24-11-12-29-13-17(24)20/h2-8,17H,9-13H2,1H3
InChIKeyDMCGEZDBLGYHBS-UHFFFAOYSA-N
XLogP3.63
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylmorpholin-4-amine
CID 67995322
3-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine
CID 67994960
N-[6-(4-aminopiperidin-1-yl)-3-nitro-2-pyridinyl]-N-phenylmorpholin-4-amine
CID 123204141
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
CID 67994687
2-N-methyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
CID 80783006
N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine
CID 14654938
4-(6-cyano-5-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 103470090
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine
CID 10617412
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The IUPAC name of 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine (CID 67995522) is 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine.
What is the SMILES notation for 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The canonical SMILES for 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine is CC1=NCCN1c1ccc([N+](=O)[O-])c(N(c2ccccc2)N2CCSCC2F)n1.
What is the InChIKey of 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
The InChIKey is DMCGEZDBLGYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c1-14-21-9-10-23(14)18-8-7-16(26(27)28)19(22-18)25(15-5-3-2-4-6-15)24-11-12-29-13-17(24)20/h2-8,17H,9-13H2,1H3.
What are the key properties of 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine?
3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine has a molecular weight of 416.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]-N-phenylthiomorpholin-4-amine is sourced from PubChem (CID 67995522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).