6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline

C106H143BrCl6F6N26O18 — CID 161088022

IUPAC6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Nc1cccc(C(F)(F)F)c1.Nc1ncnc(C(=O)CC2CCCN(CC(=O)Cc3cccc(C(F)(F)F)c3)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCN(CC(=O)O)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCNC2)c1Cl.Nc1ncnc(C(=O)O)c1Cl
InChIInChI=1S/C21H22ClF3N4O2.C17H25ClN4O3.C16H23ClN4O3.C13H17ClN4O3.C11H15ClN4O.C10H20N2O2.C7H6F3N.C6H11BrO2.C5H4ClN3O2/c22-18-19(27-12-28-20(18)26)17(31)9-14-4-2-6-29(10-14)11-16(30)8-13-3-1-5-15(7-13)21(23,24)25;1-17(2,3)25-13(24)9-22-6-4-5-11(8-22)7-12(23)15-14(18)16(19)21-10-20-15;1-16(2,3)24-15(23)21-6-4-5-10(8-21)7-11(22)13-12(17)14(18)20-9-19-13;14-11-12(16-7-17-13(11)15)9(19)4-8-2-1-3-18(5-8)6-10(20)21;12-9-10(15-6-16-11(9)13)8(17)4-7-2-1-3-14-5-7;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;8-7(9,10)5-2-1-3-6(11)4-5;1-6(2,3)9-5(8)4-7;6-2-3(5(10)11)8-1-9-4(2)7/h1,3,5,7,12,14H,2,4,6,8-11H2,(H2,26,27,28);10-11H,4-9H2,1-3H3,(H2,19,20,21);9-10H,4-8H2,1-3H3,(H2,18,19,20);7-8H,1-6H2,(H,20,21)(H2,15,16,17);6-7,14H,1-5H2,(H2,13,15,16);8H,4-7,11H2,1-3H3;1-4H,11H2;4H2,1-3H3;1H,(H,10,11)(H2,7,8,9)
InChIKeyUGUCOIXFJPUKTB-UHFFFAOYSA-N
MW2476.08 g/mol
LogP17.23
Rot. Bonds25

About 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline

6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline (PubChem CID 161088022) has the molecular formula C106H143BrCl6F6N26O18 and a molecular weight of 2476.08 g/mol. Its IUPAC name is 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline
PubChem CID161088022
Molecular FormulaC106H143BrCl6F6N26O18
Molecular Weight2476.08 g/mol
Exact Mass2470.83
IUPAC Name6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Nc1cccc(C(F)(F)F)c1.Nc1ncnc(C(=O)CC2CCCN(CC(=O)Cc3cccc(C(F)(F)F)c3)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCN(CC(=O)O)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCNC2)c1Cl.Nc1ncnc(C(=O)O)c1Cl
InChIInChI=1S/C21H22ClF3N4O2.C17H25ClN4O3.C16H23ClN4O3.C13H17ClN4O3.C11H15ClN4O.C10H20N2O2.C7H6F3N.C6H11BrO2.C5H4ClN3O2/c22-18-19(27-12-28-20(18)26)17(31)9-14-4-2-6-29(10-14)11-16(30)8-13-3-1-5-15(7-13)21(23,24)25;1-17(2,3)25-13(24)9-22-6-4-5-11(8-22)7-12(23)15-14(18)16(19)21-10-20-15;1-16(2,3)24-15(23)21-6-4-5-10(8-21)7-11(22)13-12(17)14(18)20-9-19-13;14-11-12(16-7-17-13(11)15)9(19)4-8-2-1-3-18(5-8)6-10(20)21;12-9-10(15-6-16-11(9)13)8(17)4-7-2-1-3-14-5-7;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;8-7(9,10)5-2-1-3-6(11)4-5;1-6(2,3)9-5(8)4-7;6-2-3(5(10)11)8-1-9-4(2)7/h1,3,5,7,12,14H,2,4,6,8-11H2,(H2,26,27,28);10-11H,4-9H2,1-3H3,(H2,19,20,21);9-10H,4-8H2,1-3H3,(H2,18,19,20);7-8H,1-6H2,(H,20,21)(H2,15,16,17);6-7,14H,1-5H2,(H2,13,15,16);8H,4-7,11H2,1-3H3;1-4H,11H2;4H2,1-3H3;1H,(H,10,11)(H2,7,8,9)
InChIKeyUGUCOIXFJPUKTB-UHFFFAOYSA-N
XLogP17.23
TPSA673.29 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds25
Heavy Atoms163
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002476.08
LogP ≤ 517.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline?
The IUPAC name of 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline (CID 161088022) is 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline.
What is the SMILES notation for 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline?
The canonical SMILES for 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(CC(=O)c2ncnc(N)c2Cl)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.Nc1cccc(C(F)(F)F)c1.Nc1ncnc(C(=O)CC2CCCN(CC(=O)Cc3cccc(C(F)(F)F)c3)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCN(CC(=O)O)C2)c1Cl.Nc1ncnc(C(=O)CC2CCCNC2)c1Cl.Nc1ncnc(C(=O)O)c1Cl.
What is the InChIKey of 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline?
The InChIKey is UGUCOIXFJPUKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2.C17H25ClN4O3.C16H23ClN4O3.C13H17ClN4O3.C11H15ClN4O.C10H20N2O2.C7H6F3N.C6H11BrO2.C5H4ClN3O2/c22-18-19(27-12-28-20(18)26)17(31)9-14-4-2-6-29(10-14)11-16(30)8-13-3-1-5-15(7-13)21(23,24)25;1-17(2,3)25-13(24)9-22-6-4-5-11(8-22)7-12(23)15-14(18)16(19)21-10-20-15;1-16(2,3)24-15(23)21-6-4-5-10(8-21)7-11(22)13-12(17)14(18)20-9-19-13;14-11-12(16-7-17-13(11)15)9(19)4-8-2-1-3-18(5-8)6-10(20)21;12-9-10(15-6-16-11(9)13)8(17)4-7-2-1-3-14-5-7;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;8-7(9,10)5-2-1-3-6(11)4-5;1-6(2,3)9-5(8)4-7;6-2-3(5(10)11)8-1-9-4(2)7/h1,3,5,7,12,14H,2,4,6,8-11H2,(H2,26,27,28);10-11H,4-9H2,1-3H3,(H2,19,20,21);9-10H,4-8H2,1-3H3,(H2,18,19,20);7-8H,1-6H2,(H,20,21)(H2,15,16,17);6-7,14H,1-5H2,(H2,13,15,16);8H,4-7,11H2,1-3H3;1-4H,11H2;4H2,1-3H3;1H,(H,10,11)(H2,7,8,9).
What are the key properties of 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline?
6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline has a molecular weight of 2476.08 g/mol, XLogP of 17.23, 25 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloropyrimidine-4-carboxylic acid;2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetic acid;1-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(6-amino-5-chloropyrimidin-4-yl)-2-piperidin-3-ylethanone;tert-butyl 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]piperidin-1-yl]acetate;tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 2-bromoacetate;3-(trifluoromethyl)aniline is sourced from PubChem (CID 161088022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).