4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

C22H18F2N6OS — CID 147457486

IUPAC4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(F)c2)C(=S)N(c2cc(F)c3nc(CC)cc(=O)n3c2)C1(C)C
InChIInChI=1S/C22H18F2N6OS/c1-4-13-7-18(31)28-11-15(9-17(24)19(28)27-13)30-21(32)29(20(26)22(30,2)3)14-6-5-12(10-25)16(23)8-14/h5-9,11,26H,4H2,1-3H3/b26-20+
InChIKeyDZGVJQXRXDOOBO-LHLOQNFPSA-N
MW452.49 g/mol
LogP3.77
Rot. Bonds3

About 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 147457486) has the molecular formula C22H18F2N6OS and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
PubChem CID147457486
Molecular FormulaC22H18F2N6OS
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
SMILES[H]/N=C1/N(c2ccc(C#N)c(F)c2)C(=S)N(c2cc(F)c3nc(CC)cc(=O)n3c2)C1(C)C
InChIInChI=1S/C22H18F2N6OS/c1-4-13-7-18(31)28-11-15(9-17(24)19(28)27-13)30-21(32)29(20(26)22(30,2)3)14-6-5-12(10-25)16(23)8-14/h5-9,11,26H,4H2,1-3H3/b26-20+
InChIKeyDZGVJQXRXDOOBO-LHLOQNFPSA-N
XLogP3.77
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 155091574
4-[3-[9-fluoro-2-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 147258474
2-[(E)-1,1-difluorobut-2-enyl]-4-[3-(2-ethyl-9-fluoro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 154932702
7-amino-2-ethyl-9-fluoropyrido[1,2-a]pyrimidin-4-one;7-bromo-2-ethyl-9-fluoropyrido[1,2-a]pyrimidin-4-one;5-bromo-3-fluoropyridin-2-amine;tert-butyl N-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)carbamate;2-chloro-4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile;2-chloro-4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzonitrile;2-chloro-1-isocyano-4-isothiocyanatobenzene;2-ethyl-9-fluoro-7-(2-isocyanopropan-2-ylamino)pyrido[1,2-a]pyrimidin-4-one;hydroiodide
CID 163452541
2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
CID 147845238
2-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxy-N-methylacetamide
CID 154932715
3-chloro-5-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carbonitrile;2-(difluoromethyl)-9-fluoro-7-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 158707139
ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate
CID 154932956
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 163606160
2-ethyl-9-fluoro-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 154932875
7-bromo-2-ethyl-9-fluoropyrido[1,2-a]pyrimidin-4-one
CID 138958356
4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
CID 146597903

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (CID 147457486) is 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is [H]/N=C1/N(c2ccc(C#N)c(F)c2)C(=S)N(c2cc(F)c3nc(CC)cc(=O)n3c2)C1(C)C.
What is the InChIKey of 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is DZGVJQXRXDOOBO-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H18F2N6OS/c1-4-13-7-18(31)28-11-15(9-17(24)19(28)27-13)30-21(32)29(20(26)22(30,2)3)14-6-5-12(10-25)16(23)8-14/h5-9,11,26H,4H2,1-3H3/b26-20+.
What are the key properties of 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 452.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-5-imino-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 147457486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).