dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate

C58H53Br3Cl3F3K2N12O12S3 — CID 160617165

IUPACdipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate
SMILESCCOC(=O)C1=C(CN)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CNC(=O)CCl)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2CNC(=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.O=C(Cl)CCl.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H17BrClFN4O3S.C19H16BrFN4O3S.C17H16BrFN4O2S.C2H2Cl2O.CH2O3.2K.H/c1-2-29-19(28)15-13(9-24-14(27)8-21)25-17(18-23-5-6-30-18)26-16(15)11-4-3-10(22)7-12(11)20;1-2-28-19(27)15-13-8-23-14(26)9-25(13)17(18-22-5-6-29-18)24-16(15)11-4-3-10(21)7-12(11)20;1-2-25-17(24)13-12(8-20)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(19)7-11(10)18;3-1-2(4)5;2-1-4-3;;;/h3-7,16H,2,8-9H2,1H3,(H,24,27)(H,25,26);3-7,16H,2,8-9H2,1H3,(H,23,26);3-7,14H,2,8,20H2,1H3,(H,22,23);1H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyPUJXPBBAOIRIKB-UHFFFAOYSA-M
MW1687.60 g/mol
LogP2.56
Rot. Bonds18

About dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate

dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate (PubChem CID 160617165) has the molecular formula C58H53Br3Cl3F3K2N12O12S3 and a molecular weight of 1687.60 g/mol. Its IUPAC name is dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate
PubChem CID160617165
Molecular FormulaC58H53Br3Cl3F3K2N12O12S3
Molecular Weight1687.60 g/mol
Exact Mass1681.89
IUPAC Namedipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate
SMILESCCOC(=O)C1=C(CN)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CNC(=O)CCl)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2CNC(=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.O=C(Cl)CCl.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H17BrClFN4O3S.C19H16BrFN4O3S.C17H16BrFN4O2S.C2H2Cl2O.CH2O3.2K.H/c1-2-29-19(28)15-13(9-24-14(27)8-21)25-17(18-23-5-6-30-18)26-16(15)11-4-3-10(22)7-12(11)20;1-2-28-19(27)15-13-8-23-14(26)9-25(13)17(18-22-5-6-29-18)24-16(15)11-4-3-10(21)7-12(11)20;1-2-25-17(24)13-12(8-20)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(19)7-11(10)18;3-1-2(4)5;2-1-4-3;;;/h3-7,16H,2,8-9H2,1H3,(H,24,27)(H,25,26);3-7,16H,2,8-9H2,1H3,(H,23,26);3-7,14H,2,8,20H2,1H3,(H,22,23);1H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyPUJXPBBAOIRIKB-UHFFFAOYSA-M
XLogP2.56
TPSA332.60 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001687.60
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate with MolForge

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Related Compounds

dipotassium;ethyl 4-(2-bromo-4-fluorophenyl)-6-(2-methylsulfonyloxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrimido[6,1-c][1,4]oxazine-9-carboxylate;hydride;oxido formate
CID 159949838
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167563299
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate
CID 158986632
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 155775486
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal
CID 142350408
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3-formyloxy-2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118118223
diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
CID 130209057
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350526

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate?
The IUPAC name of dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate (CID 160617165) is dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate.
What is the SMILES notation for dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate?
The canonical SMILES for dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate is CCOC(=O)C1=C(CN)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C(CNC(=O)CCl)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2CNC(=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.O=C(Cl)CCl.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate?
The InChIKey is PUJXPBBAOIRIKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17BrClFN4O3S.C19H16BrFN4O3S.C17H16BrFN4O2S.C2H2Cl2O.CH2O3.2K.H/c1-2-29-19(28)15-13(9-24-14(27)8-21)25-17(18-23-5-6-30-18)26-16(15)11-4-3-10(22)7-12(11)20;1-2-28-19(27)15-13-8-23-14(26)9-25(13)17(18-22-5-6-29-18)24-16(15)11-4-3-10(21)7-12(11)20;1-2-25-17(24)13-12(8-20)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(19)7-11(10)18;3-1-2(4)5;2-1-4-3;;;/h3-7,16H,2,8-9H2,1H3,(H,24,27)(H,25,26);3-7,16H,2,8-9H2,1H3,(H,23,26);3-7,14H,2,8,20H2,1H3,(H,22,23);1H2;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate?
dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate has a molecular weight of 1687.60 g/mol, XLogP of 2.56, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloroacetyl chloride;ethyl 6-(aminomethyl)-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2-chloroacetyl)amino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 8-(2-bromo-4-fluorophenyl)-3-oxo-6-(1,3-thiazol-2-yl)-1,2,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate;hydride;oxido formate is sourced from PubChem (CID 160617165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).