lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride

C81H71Cl5F18LiN18O15P — CID 160852268

IUPAClithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride
SMILESCCOC(=O)C(N)c1nccc(C(F)(F)F)n1.CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1nccc(C(F)(F)F)n1.CCOC(=O)C(NC=O)c1nccc(C(F)(F)F)n1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1.CCOC(=O)c1ncn2ccc(C(F)(F)F)nc12.Cl.FC(F)(F)c1ccnc(Cl)n1.O=C(O)c1ncn2ccc(C(F)(F)F)nc12.O=P(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C22H18F3N3O2.C17H17NO2.C10H10F3N3O3.C10H8F3N3O2.C9H10F3N3O2.C8H4F3N3O2.C5H2ClF3N2.Cl3OP.ClH.Li.H2O/c1-2-30-21(29)19(20-26-14-13-17(27-20)22(23,24)25)28-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-19-9(18)7(15-5-17)8-14-4-3-6(16-8)10(11,12)13;1-2-18-9(17)7-8-15-6(10(11,12)13)3-4-16(8)5-14-7;1-2-17-8(16)6(13)7-14-4-3-5(15-7)9(10,11)12;9-8(10,11)4-1-2-14-3-12-5(7(15)16)6(14)13-4;6-4-10-2-1-3(11-4)5(7,8)9;1-5(2,3)4;;;/h3-14,19H,2H2,1H3;3-12H,2,13H2,1H3;3-5,7H,2H2,1H3,(H,15,17);3-5H,2H2,1H3;3-4,6H,2,13H2,1H3;1-3H,(H,15,16);1-2H;;1H;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyBIPMWYLASZTYKV-UHFFFAOYSA-M
MW2093.71 g/mol
LogP15.21
Rot. Bonds22

About lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride

lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride (PubChem CID 160852268) has the molecular formula C81H71Cl5F18LiN18O15P and a molecular weight of 2093.71 g/mol. Its IUPAC name is lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride
PubChem CID160852268
Molecular FormulaC81H71Cl5F18LiN18O15P
Molecular Weight2093.71 g/mol
Exact Mass2090.34
IUPAC Namelithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride
SMILESCCOC(=O)C(N)c1nccc(C(F)(F)F)n1.CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1nccc(C(F)(F)F)n1.CCOC(=O)C(NC=O)c1nccc(C(F)(F)F)n1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1.CCOC(=O)c1ncn2ccc(C(F)(F)F)nc12.Cl.FC(F)(F)c1ccnc(Cl)n1.O=C(O)c1ncn2ccc(C(F)(F)F)nc12.O=P(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C22H18F3N3O2.C17H17NO2.C10H10F3N3O3.C10H8F3N3O2.C9H10F3N3O2.C8H4F3N3O2.C5H2ClF3N2.Cl3OP.ClH.Li.H2O/c1-2-30-21(29)19(20-26-14-13-17(27-20)22(23,24)25)28-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-19-9(18)7(15-5-17)8-14-4-3-6(16-8)10(11,12)13;1-2-18-9(17)7-8-15-6(10(11,12)13)3-4-16(8)5-14-7;1-2-17-8(16)6(13)7-14-4-3-5(15-7)9(10,11)12;9-8(10,11)4-1-2-14-3-12-5(7(15)16)6(14)13-4;6-4-10-2-1-3(11-4)5(7,8)9;1-5(2,3)4;;;/h3-14,19H,2H2,1H3;3-12H,2,13H2,1H3;3-5,7H,2H2,1H3,(H,15,17);3-5H,2H2,1H3;3-4,6H,2,13H2,1H3;1-3H,(H,15,16);1-2H;;1H;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyBIPMWYLASZTYKV-UHFFFAOYSA-M
XLogP15.21
TPSA459.21 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002093.71
LogP ≤ 515.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

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': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride with MolForge

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Related Compounds

ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate
CID 158037797
ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
CID 158687783
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
CID 88548149
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
CID 23584778
ethyl 3-chloro-5-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
CID 155388726
ethyl 1-(2-chlorophenyl)-4-[2-(2,2,2-trifluoroethylamino)ethoxy]pyrazole-3-carboxylate
CID 143045911
ethyl 2-[[phenyl(phenyl)methylidene]amino]acetate
CID 102188968
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
CID 121361722
ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
CID 87885358
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070

Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride?
The IUPAC name of lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride (CID 160852268) is lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride.
What is the SMILES notation for lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride?
The canonical SMILES for lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride is CCOC(=O)C(N)c1nccc(C(F)(F)F)n1.CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1nccc(C(F)(F)F)n1.CCOC(=O)C(NC=O)c1nccc(C(F)(F)F)n1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1.CCOC(=O)c1ncn2ccc(C(F)(F)F)nc12.Cl.FC(F)(F)c1ccnc(Cl)n1.O=C(O)c1ncn2ccc(C(F)(F)F)nc12.O=P(Cl)(Cl)Cl.[Li+].[OH-].
What is the InChIKey of lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride?
The InChIKey is BIPMWYLASZTYKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F3N3O2.C17H17NO2.C10H10F3N3O3.C10H8F3N3O2.C9H10F3N3O2.C8H4F3N3O2.C5H2ClF3N2.Cl3OP.ClH.Li.H2O/c1-2-30-21(29)19(20-26-14-13-17(27-20)22(23,24)25)28-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-2-19-9(18)7(15-5-17)8-14-4-3-6(16-8)10(11,12)13;1-2-18-9(17)7-8-15-6(10(11,12)13)3-4-16(8)5-14-7;1-2-17-8(16)6(13)7-14-4-3-5(15-7)9(10,11)12;9-8(10,11)4-1-2-14-3-12-5(7(15)16)6(14)13-4;6-4-10-2-1-3(11-4)5(7,8)9;1-5(2,3)4;;;/h3-14,19H,2H2,1H3;3-12H,2,13H2,1H3;3-5,7H,2H2,1H3,(H,15,17);3-5H,2H2,1H3;3-4,6H,2,13H2,1H3;1-3H,(H,15,16);1-2H;;1H;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride?
lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride has a molecular weight of 2093.71 g/mol, XLogP of 15.21, 22 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-chloro-4-(trifluoromethyl)pyrimidine;ethyl 2-amino-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(benzhydrylideneamino)acetate;ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-formamido-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;ethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate;phosphoryl trichloride;2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylic acid;hydroxide;hydrochloride is sourced from PubChem (CID 160852268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).