bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride

C83H86Cl9F5N14O10S — CID 159260782

IUPACbis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)[nH]c1=O.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCOC(=O)CC(C)C.CCOC=O.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.O=S(Cl)Cl.[H]/N=C(\N)c1cc(Cl)ccc1F
InChIInChI=1S/C20H18ClFN4O2.2C13H11Cl2FN2.C13H12ClFN2O.C7H6ClFN2.C7H8N2O2.C7H14O2.C3H6O2.Cl2OS/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;2*1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-7(2)10-6-16-12(17-13(10)18)9-5-8(14)3-4-11(9)15;8-4-1-2-6(9)5(3-4)7(10)11;1-11-7(10)5-4-9-3-2-6(5)8;1-4-9-7(8)5-6(2)3;1-2-5-3-4;1-4(2)3/h4-11H,1-3H3,(H,23,24,25,26);2*3-7H,1-2H3;3-7H,1-2H3,(H,16,17,18);1-3H,(H3,10,11);2-4H,1H3,(H2,8,9);6H,4-5H2,1-3H3;3H,2H2,1H3;
InChIKeyKWMBOGJWSUMMEN-UHFFFAOYSA-N
MW1885.82 g/mol
LogP22.79
Rot. Bonds18

About bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride

bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride (PubChem CID 159260782) has the molecular formula C83H86Cl9F5N14O10S and a molecular weight of 1885.82 g/mol. Its IUPAC name is bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Namebis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride
PubChem CID159260782
Molecular FormulaC83H86Cl9F5N14O10S
Molecular Weight1885.82 g/mol
Exact Mass1880.35
IUPAC Namebis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)[nH]c1=O.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCOC(=O)CC(C)C.CCOC=O.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.O=S(Cl)Cl.[H]/N=C(\N)c1cc(Cl)ccc1F
InChIInChI=1S/C20H18ClFN4O2.2C13H11Cl2FN2.C13H12ClFN2O.C7H6ClFN2.C7H8N2O2.C7H14O2.C3H6O2.Cl2OS/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;2*1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-7(2)10-6-16-12(17-13(10)18)9-5-8(14)3-4-11(9)15;8-4-1-2-6(9)5(3-4)7(10)11;1-11-7(10)5-4-9-3-2-6(5)8;1-4-9-7(8)5-6(2)3;1-2-5-3-4;1-4(2)3/h4-11H,1-3H3,(H,23,24,25,26);2*3-7H,1-2H3;3-7H,1-2H3,(H,16,17,18);1-3H,(H3,10,11);2-4H,1H3,(H2,8,9);6H,4-5H2,1-3H3;3H,2H2,1H3;
InChIKeyKWMBOGJWSUMMEN-UHFFFAOYSA-N
XLogP22.79
TPSA359.06 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.82
LogP ≤ 522.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856490
Methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11989324
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 60100700
[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 130430362
[(2R)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 130430363
1-[[4-[[2-(5-Chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl 1-methylpyridin-1-ium-3-carboxylate
CID 130430371
6-[[6-[(4-Chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 157185311
4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-methylpyridine-3-carboxamide;2-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]quinolin-4-yl]-1,3,5-triazine-2,4-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate
CID 157831341
Bis(methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate);methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate
CID 161221542
[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]methylamino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 130430373
2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethyl 4-[[2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 69434465
[(2S)-1-[[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]propan-2-yl] 1-methylpyridin-1-ium-3-carboxylate iodide
CID 130430361

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride?
The IUPAC name of bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride (CID 159260782) is bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride?
The canonical SMILES for bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride is CC(C)c1cnc(-c2cc(Cl)ccc2F)[nH]c1=O.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Cl.CCOC(=O)CC(C)C.CCOC=O.COC(=O)c1cnccc1N.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.O=S(Cl)Cl.[H]/N=C(\N)c1cc(Cl)ccc1F.
What is the InChIKey of bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride?
The InChIKey is KWMBOGJWSUMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2.2C13H11Cl2FN2.C13H12ClFN2O.C7H6ClFN2.C7H8N2O2.C7H14O2.C3H6O2.Cl2OS/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;2*1-7(2)10-6-17-13(18-12(10)15)9-5-8(14)3-4-11(9)16;1-7(2)10-6-16-12(17-13(10)18)9-5-8(14)3-4-11(9)15;8-4-1-2-6(9)5(3-4)7(10)11;1-11-7(10)5-4-9-3-2-6(5)8;1-4-9-7(8)5-6(2)3;1-2-5-3-4;1-4(2)3/h4-11H,1-3H3,(H,23,24,25,26);2*3-7H,1-2H3;3-7H,1-2H3,(H,16,17,18);1-3H,(H3,10,11);2-4H,1H3,(H2,8,9);6H,4-5H2,1-3H3;3H,2H2,1H3;.
What are the key properties of bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride?
bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride has a molecular weight of 1885.82 g/mol, XLogP of 22.79, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine);5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-1H-pyrimidin-6-one;ethyl formate;ethyl 3-methylbutanoate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 159260782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).