2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)

C74H64BrClF11N15O9S5 — CID 159923662

IUPAC2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)
SMILESCCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.Nc1c(F)cccc1F.O=C(CBr)c1ccc(F)cc1
InChIInChI=1S/2C14H13F2N3O2S.2C12H9F2N3OS.C8H6BrFO.C8H9ClN2O2S.C6H5F2N/c2*1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16;2*1-19-12-15-5-7(6-18)11(17-12)16-10-8(13)3-2-4-9(10)14;9-5-8(11)6-1-3-7(10)4-2-6;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;7-4-2-1-3-5(8)6(4)9/h2*4-7H,3H2,1-2H3,(H,17,18,19);2*2-6H,1H3,(H,15,16,17);1-4H,5H2;4H,3H2,1-2H3;1-3H,9H2
InChIKeyNYSTXGNYUAGBAP-UHFFFAOYSA-N
MW1792.09 g/mol
LogP18.84
Rot. Bonds23

About 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)

2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) (PubChem CID 159923662) has the molecular formula C74H64BrClF11N15O9S5 and a molecular weight of 1792.09 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate).

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)
PubChem CID159923662
Molecular FormulaC74H64BrClF11N15O9S5
Molecular Weight1792.09 g/mol
Exact Mass1789.23
IUPAC Name2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)
SMILESCCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.Nc1c(F)cccc1F.O=C(CBr)c1ccc(F)cc1
InChIInChI=1S/2C14H13F2N3O2S.2C12H9F2N3OS.C8H6BrFO.C8H9ClN2O2S.C6H5F2N/c2*1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16;2*1-19-12-15-5-7(6-18)11(17-12)16-10-8(13)3-2-4-9(10)14;9-5-8(11)6-1-3-7(10)4-2-6;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;7-4-2-1-3-5(8)6(4)9/h2*4-7H,3H2,1-2H3,(H,17,18,19);2*2-6H,1H3,(H,15,16,17);1-4H,5H2;4H,3H2,1-2H3;1-3H,9H2
InChIKeyNYSTXGNYUAGBAP-UHFFFAOYSA-N
XLogP18.84
TPSA333.15 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.09
LogP ≤ 518.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)?
The IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) (CID 159923662) is 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate).
What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)?
The canonical SMILES for 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) is CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.CSc1ncc(C=O)c(Nc2c(F)cccc2F)n1.Nc1c(F)cccc1F.O=C(CBr)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)?
The InChIKey is NYSTXGNYUAGBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F2N3O2S.2C12H9F2N3OS.C8H6BrFO.C8H9ClN2O2S.C6H5F2N/c2*1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16;2*1-19-12-15-5-7(6-18)11(17-12)16-10-8(13)3-2-4-9(10)14;9-5-8(11)6-1-3-7(10)4-2-6;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;7-4-2-1-3-5(8)6(4)9/h2*4-7H,3H2,1-2H3,(H,17,18,19);2*2-6H,1H3,(H,15,16,17);1-4H,5H2;4H,3H2,1-2H3;1-3H,9H2.
What are the key properties of 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)?
2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) has a molecular weight of 1792.09 g/mol, XLogP of 18.84, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate) is sourced from PubChem (CID 159923662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).