5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane

C18H27FN4O3S — CID 143564185

IUPAC5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane
SMILESCC.Cc1ccc(Nc2cc(=O)n(C)cc2NSNCC(O)CO)c(F)c1
InChIInChI=1S/C16H21FN4O3S.C2H6/c1-10-3-4-13(12(17)5-10)19-14-6-16(24)21(2)8-15(14)20-25-18-7-11(23)9-22;1-2/h3-6,8,11,18-20,22-23H,7,9H2,1-2H3;1-2H3
InChIKeySOQQLALOHDGESX-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.52
Rot. Bonds8

About 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane

5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane (PubChem CID 143564185) has the molecular formula C18H27FN4O3S and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane.

Molecular Properties

Compound Name5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane
PubChem CID143564185
Molecular FormulaC18H27FN4O3S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane
SMILESCC.Cc1ccc(Nc2cc(=O)n(C)cc2NSNCC(O)CO)c(F)c1
InChIInChI=1S/C16H21FN4O3S.C2H6/c1-10-3-4-13(12(17)5-10)19-14-6-16(24)21(2)8-15(14)20-25-18-7-11(23)9-22;1-2/h3-6,8,11,18-20,22-23H,7,9H2,1-2H3;1-2H3
InChIKeySOQQLALOHDGESX-UHFFFAOYSA-N
XLogP2.52
TPSA98.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-methylanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 143564129
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridine-3-carboxamide
CID 142980506
3-(2,3-dihydroxypropyl)-5-(2-fluoro-4-methylanilino)-8-methyl-4-methylidenepyrido[2,3-d]pyrimidin-7-one
CID 143711364
2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
CID 163456255
N-(2,3-dihydroxypropyl)-3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridine-2-carboxamide;ethane
CID 143636219
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
ethane;5-(2-fluoro-4-methylanilino)-3,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711337
ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
CID 143399866

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane?
The IUPAC name of 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane (CID 143564185) is 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane.
What is the SMILES notation for 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane?
The canonical SMILES for 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane is CC.Cc1ccc(Nc2cc(=O)n(C)cc2NSNCC(O)CO)c(F)c1.
What is the InChIKey of 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane?
The InChIKey is SOQQLALOHDGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S.C2H6/c1-10-3-4-13(12(17)5-10)19-14-6-16(24)21(2)8-15(14)20-25-18-7-11(23)9-22;1-2/h3-6,8,11,18-20,22-23H,7,9H2,1-2H3;1-2H3.
What are the key properties of 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane?
5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane has a molecular weight of 398.50 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydroxypropylamino)sulfanylamino]-4-(2-fluoro-4-methylanilino)-1-methylpyridin-2-one;ethane is sourced from PubChem (CID 143564185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).