4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide

C66H62Cl4F11N16O5P — CID 161331143

IUPAC4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide
SMILESCCOC(=O)C(C)C(C)=O.Cc1ccccc1-c1nc(C)c(C)c(Nc2[nH]nc3ncc(F)cc23)n1.Cc1nc(-c2ccccc2C(F)(F)F)[nH]c(=O)c1C.Cc1nc(-c2ccccc2C(F)(F)F)nc(Cl)c1C.Nc1[nH]nc2ncc(F)cc12.O=P(Cl)(Cl)Cl.[H]/N=C(\N)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17FN6.C13H10ClF3N2.C13H11F3N2O.C8H7F3N2.C7H12O3.C6H5FN4.Cl3OP/c1-10-6-4-5-7-14(10)18-22-12(3)11(2)16(23-18)24-19-15-8-13(20)9-21-17(15)25-26-19;1-7-8(2)18-12(19-11(7)14)9-5-3-4-6-10(9)13(15,16)17;1-7-8(2)17-11(18-12(7)19)9-5-3-4-6-10(9)13(14,15)16;9-8(10,11)6-4-2-1-3-5(6)7(12)13;1-4-10-7(9)5(2)6(3)8;7-3-1-4-5(8)10-11-6(4)9-2-3;1-5(2,3)4/h4-9H,1-3H3,(H2,21,22,23,24,25,26);3-6H,1-2H3;3-6H,1-2H3,(H,17,18,19);1-4H,(H3,12,13);5H,4H2,1-3H3;1-2H,(H3,8,9,10,11);
InChIKeyVLKXIWQBSLCLKJ-UHFFFAOYSA-N
MW1541.09 g/mol
LogP17.98
Rot. Bonds9

About 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide

4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 161331143) has the molecular formula C66H62Cl4F11N16O5P and a molecular weight of 1541.09 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide
PubChem CID161331143
Molecular FormulaC66H62Cl4F11N16O5P
Molecular Weight1541.09 g/mol
Exact Mass1538.34
IUPAC Name4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide
SMILESCCOC(=O)C(C)C(C)=O.Cc1ccccc1-c1nc(C)c(C)c(Nc2[nH]nc3ncc(F)cc23)n1.Cc1nc(-c2ccccc2C(F)(F)F)[nH]c(=O)c1C.Cc1nc(-c2ccccc2C(F)(F)F)nc(Cl)c1C.Nc1[nH]nc2ncc(F)cc12.O=P(Cl)(Cl)Cl.[H]/N=C(\N)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17FN6.C13H10ClF3N2.C13H11F3N2O.C8H7F3N2.C7H12O3.C6H5FN4.Cl3OP/c1-10-6-4-5-7-14(10)18-22-12(3)11(2)16(23-18)24-19-15-8-13(20)9-21-17(15)25-26-19;1-7-8(2)18-12(19-11(7)14)9-5-3-4-6-10(9)13(15,16)17;1-7-8(2)17-11(18-12(7)19)9-5-3-4-6-10(9)13(14,15)16;9-8(10,11)6-4-2-1-3-5(6)7(12)13;1-4-10-7(9)5(2)6(3)8;7-3-1-4-5(8)10-11-6(4)9-2-3;1-5(2,3)4/h4-9H,1-3H3,(H2,21,22,23,24,25,26);3-6H,1-2H3;3-6H,1-2H3,(H,17,18,19);1-4H,(H3,12,13);5H,4H2,1-3H3;1-2H,(H3,8,9,10,11);
InChIKeyVLKXIWQBSLCLKJ-UHFFFAOYSA-N
XLogP17.98
TPSA328.81 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001541.09
LogP ≤ 517.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide with MolForge

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Related Compounds

7-chloro-6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;4-(2,2-difluoroethenyl)-1-[(6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-2-one;4-(2,2-difluoroethenyl)-1-(hydroxymethyl)pyrrolidin-2-one;ethyl 2-fluoro-3-oxobutanoate;6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;6-fluoro-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;4-methyl-5-phenyl-1H-pyrazol-3-amine
CID 157692577
acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;4H-imidazol-2-amine;phosphoryl trichloride;pyridin-4-amine
CID 159196909
3-(4-chloro-6-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;(3,5-difluorophenyl)methanamine;N-[(3,5-difluorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methylpyrimidin-4-amine;ethyl 3-oxobutanoate;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-1H-pyrimidin-6-one;phosphoryl trichloride
CID 159802283
7-chloro-6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;4-(2,2-difluoroethenyl)-1-[(6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidin-2-one;4-(2,2-difluoroethenyl)-1-(hydroxymethyl)pyrrolidin-2-one;ethyl 2-fluoro-3-oxobutanoate;6-fluoro-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine;6-fluoro-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-phenyl-1H-pyrazol-3-amine
CID 159988583
acetic acid;7-chloro-5-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;ethyl 3-(2-fluorophenyl)-3-oxopropanoate;5-(2-fluorophenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-(2-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride;pyridin-4-amine;1H-1,2,4-triazol-5-amine
CID 162235261
7-chloro-5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;ethanol;ethyl 3-oxobutanoate;methane;5-methyl-N-[[2-(6-nitroisoquinolin-1-yl)phenyl]methyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-methyl-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one;[2-(6-nitroisoquinolin-1-yl)phenyl]methanamine;phosphoryl trichloride;4-propan-2-yl-1H-pyrazol-5-amine
CID 165007110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide (CID 161331143) is 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide is CCOC(=O)C(C)C(C)=O.Cc1ccccc1-c1nc(C)c(C)c(Nc2[nH]nc3ncc(F)cc23)n1.Cc1nc(-c2ccccc2C(F)(F)F)[nH]c(=O)c1C.Cc1nc(-c2ccccc2C(F)(F)F)nc(Cl)c1C.Nc1[nH]nc2ncc(F)cc12.O=P(Cl)(Cl)Cl.[H]/N=C(\N)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VLKXIWQBSLCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6.C13H10ClF3N2.C13H11F3N2O.C8H7F3N2.C7H12O3.C6H5FN4.Cl3OP/c1-10-6-4-5-7-14(10)18-22-12(3)11(2)16(23-18)24-19-15-8-13(20)9-21-17(15)25-26-19;1-7-8(2)18-12(19-11(7)14)9-5-3-4-6-10(9)13(15,16)17;1-7-8(2)17-11(18-12(7)19)9-5-3-4-6-10(9)13(14,15)16;9-8(10,11)6-4-2-1-3-5(6)7(12)13;1-4-10-7(9)5(2)6(3)8;7-3-1-4-5(8)10-11-6(4)9-2-3;1-5(2,3)4/h4-9H,1-3H3,(H2,21,22,23,24,25,26);3-6H,1-2H3;3-6H,1-2H3,(H,17,18,19);1-4H,(H3,12,13);5H,4H2,1-3H3;1-2H,(H3,8,9,10,11);.
What are the key properties of 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide?
4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 1541.09 g/mol, XLogP of 17.98, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine;N-[5,6-dimethyl-2-(2-methylphenyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;ethyl 2-methyl-3-oxobutanoate;5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;phosphoryl trichloride;2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 161331143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).