tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine

C105H147Cl6N22O17S3+ — CID 160996482

IUPACtert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine
SMILESCC(C)(C)OC(=O)Cc1ccc(C=O)cc1.CC(C)(C)OC(=O)Nc1ccc(CN2CC[N+](C)([O-])CC2)cc1.CCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CC[N+](C)([O-])CC3)cc2)ncc1Cl.CN1CCN(C(=O)OC(C)(C)C)CC1.C[N+]1(O)CCN(Cc2ccc(N)cc2)CC1.C[N+]1([O-])CCNCC1.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C24H29ClN6O3S.C17H27N3O3.C13H16O3.C12H11Cl2N3O2S.C12H20N3O.C10H20N2O2.C8H11NO2S.C5H12N2O.C4HCl3N2/c1-3-35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-30-12-14-31(2,32)15-13-30;1-17(2,3)23-16(21)18-15-7-5-14(6-8-15)13-19-9-11-20(4,22)12-10-19;1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-15(16)8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-2-12(10,11)8-6-4-3-5-7(8)9;1-7(8)4-2-6-3-5-7;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);5-8H,9-13H2,1-4H3,(H,18,21);4-7,9H,8H2,1-3H3;3-7H,2H2,1H3,(H,15,16,17);2-5,16H,6-10,13H2,1H3;5-8H2,1-4H3;3-6H,2,9H2,1H3;6H,2-5H2,1H3;1H/q;;;;+1;;;;
InChIKeyTVHVOVGEBQBGQW-UHFFFAOYSA-N
MW2298.39 g/mol
LogP17.79
Rot. Bonds22

About tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine

tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine (PubChem CID 160996482) has the molecular formula C105H147Cl6N22O17S3+ and a molecular weight of 2298.39 g/mol. Its IUPAC name is tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Nametert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine
PubChem CID160996482
Molecular FormulaC105H147Cl6N22O17S3+
Molecular Weight2298.39 g/mol
Exact Mass2293.86
IUPAC Nametert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine
SMILESCC(C)(C)OC(=O)Cc1ccc(C=O)cc1.CC(C)(C)OC(=O)Nc1ccc(CN2CC[N+](C)([O-])CC2)cc1.CCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CC[N+](C)([O-])CC3)cc2)ncc1Cl.CN1CCN(C(=O)OC(C)(C)C)CC1.C[N+]1(O)CCN(Cc2ccc(N)cc2)CC1.C[N+]1([O-])CCNCC1.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C24H29ClN6O3S.C17H27N3O3.C13H16O3.C12H11Cl2N3O2S.C12H20N3O.C10H20N2O2.C8H11NO2S.C5H12N2O.C4HCl3N2/c1-3-35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-30-12-14-31(2,32)15-13-30;1-17(2,3)23-16(21)18-15-7-5-14(6-8-15)13-19-9-11-20(4,22)12-10-19;1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-15(16)8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-2-12(10,11)8-6-4-3-5-7(8)9;1-7(8)4-2-6-3-5-7;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);5-8H,9-13H2,1-4H3,(H,18,21);4-7,9H,8H2,1-3H3;3-7H,2H2,1H3,(H,15,16,17);2-5,16H,6-10,13H2,1H3;5-8H2,1-4H3;3-6H,2,9H2,1H3;6H,2-5H2,1H3;1H/q;;;;+1;;;;
InChIKeyTVHVOVGEBQBGQW-UHFFFAOYSA-N
XLogP17.79
TPSA493.53 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.39
LogP ≤ 517.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine with MolForge

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Related Compounds

tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-(2-ethylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;2,4,5-trichloropyrimidine
CID 159580675
tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-(2-ethylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;ethylsulfonylbenzene;2,4,5-trichloropyrimidine
CID 161337812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine?
The IUPAC name of tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine (CID 160996482) is tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine.
What is the SMILES notation for tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine?
The canonical SMILES for tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine is CC(C)(C)OC(=O)Cc1ccc(C=O)cc1.CC(C)(C)OC(=O)Nc1ccc(CN2CC[N+](C)([O-])CC2)cc1.CCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CC[N+](C)([O-])CC3)cc2)ncc1Cl.CN1CCN(C(=O)OC(C)(C)C)CC1.C[N+]1(O)CCN(Cc2ccc(N)cc2)CC1.C[N+]1([O-])CCNCC1.Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine?
The InChIKey is TVHVOVGEBQBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S.C17H27N3O3.C13H16O3.C12H11Cl2N3O2S.C12H20N3O.C10H20N2O2.C8H11NO2S.C5H12N2O.C4HCl3N2/c1-3-35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-30-12-14-31(2,32)15-13-30;1-17(2,3)23-16(21)18-15-7-5-14(6-8-15)13-19-9-11-20(4,22)12-10-19;1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-15(16)8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12;1-2-12(10,11)8-6-4-3-5-7(8)9;1-7(8)4-2-6-3-5-7;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);5-8H,9-13H2,1-4H3,(H,18,21);4-7,9H,8H2,1-3H3;3-7H,2H2,1H3,(H,15,16,17);2-5,16H,6-10,13H2,1H3;5-8H2,1-4H3;3-6H,2,9H2,1H3;6H,2-5H2,1H3;1H/q;;;;+1;;;;.
What are the key properties of tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine?
tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine has a molecular weight of 2298.39 g/mol, XLogP of 17.79, 22 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylphenyl)acetate;tert-butyl N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]carbamate;tert-butyl 4-methylpiperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-hydroxy-4-methylpiperazin-4-ium-1-yl)methyl]aniline;1-methyl-1-oxidopiperazin-1-ium;2,4,5-trichloropyrimidine is sourced from PubChem (CID 160996482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).