2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide

C89H107Cl4N19O12 — CID 123450053

IUPAC2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(N)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCC1CCCN(CC(=O)c2ccccc2)C1.Cc1ncc(C(N)=O)c(NCC2CCCN(CC(=O)c3ccccc3)C2)n1.NCC1CCCN(CC(=O)c2ccccc2)C1.O=C(CN1CCCC(CNc2nc(Cl)ncc2C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H25ClN4O3.C20H25N5O2.C19H21ClN4O3.C14H20N2O.C8H10N2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)25-19(17)23-11-15-7-6-10-26(13-15)14-18(27)16-8-4-3-5-9-16;1-14-22-11-17(19(21)27)20(24-14)23-10-15-6-5-9-25(12-15)13-18(26)16-7-3-2-4-8-16;20-19-22-10-15(18(26)27)17(23-19)21-9-13-5-4-8-24(11-13)12-16(25)14-6-2-1-3-7-14;15-9-12-5-4-8-16(10-12)11-14(17)13-6-2-1-3-7-13;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,23,24,25);2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H2,21,27)(H,22,23,24);1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,26,27)(H,21,22,23);1-3,6-7,12H,4-5,8-11,15H2;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3
InChIKeyGQPTXVUWTQKUKY-UHFFFAOYSA-N
MW1776.77 g/mol
LogP12.77
Rot. Bonds29

About 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide

2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide (PubChem CID 123450053) has the molecular formula C89H107Cl4N19O12 and a molecular weight of 1776.77 g/mol. Its IUPAC name is 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide
PubChem CID123450053
Molecular FormulaC89H107Cl4N19O12
Molecular Weight1776.77 g/mol
Exact Mass1773.71
IUPAC Name2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(N)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCC1CCCN(CC(=O)c2ccccc2)C1.Cc1ncc(C(N)=O)c(NCC2CCCN(CC(=O)c3ccccc3)C2)n1.NCC1CCCN(CC(=O)c2ccccc2)C1.O=C(CN1CCCC(CNc2nc(Cl)ncc2C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H25ClN4O3.C20H25N5O2.C19H21ClN4O3.C14H20N2O.C8H10N2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)25-19(17)23-11-15-7-6-10-26(13-15)14-18(27)16-8-4-3-5-9-16;1-14-22-11-17(19(21)27)20(24-14)23-10-15-6-5-9-25(12-15)13-18(26)16-7-3-2-4-8-16;20-19-22-10-15(18(26)27)17(23-19)21-9-13-5-4-8-24(11-13)12-16(25)14-6-2-1-3-7-14;15-9-12-5-4-8-16(10-12)11-14(17)13-6-2-1-3-7-13;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,23,24,25);2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H2,21,27)(H,22,23,24);1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,26,27)(H,21,22,23);1-3,6-7,12H,4-5,8-11,15H2;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3
InChIKeyGQPTXVUWTQKUKY-UHFFFAOYSA-N
XLogP12.77
TPSA434.58 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.77
LogP ≤ 512.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[(2-anilino-5-carbamoylpyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[4-[(5-carbamoyl-2-methylpyrimidin-4-yl)amino]cyclohexyl]carbamate;tert-butyl N-[4-(methylamino)cyclohexyl]carbamate;2-chloro-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate;4-N-methylcyclohexane-1,4-diamine
CID 157642328
2-[(5-Acetyl-2-chloropyrimidin-4-yl)amino]benzamide;2-[[5-acetyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzamide;2-aminobenzamide;4-(2-carbamoylanilino)-2-(4-fluoroanilino)pyrimidine-5-carboxylic acid;1-(2,4-dichloropyrimidin-5-yl)ethanone;4-fluoroaniline
CID 158035675
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide
CID 158411036
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 158905118
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-(5-carbamoyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 158917091
3-amino-N-(3-fluorophenyl)benzamide;2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[3-[2-(3-fluorophenyl)acetyl]anilino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 158923722
2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine
CID 159045508
2-(3-acetamidoanilino)-4-(piperidin-4-ylmethylamino)pyrimidine-5-carboxamide;N-(3-aminophenyl)acetamide;tert-butyl 4-[[[2-(3-acetamidoanilino)-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[(5-carbamoyl-2-methylpyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate;2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;oxolane
CID 159215477
aniline;1-chloro-2-iodobenzene;2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-anilinopyrimidine-5-carboxylate;ethyl 2-[(2-chlorophenyl)-phenylmethyl]pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 159479263
1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid
CID 159717111
4-(4-chloro-6-propan-2-ylpyrimidin-2-yl)morpholine;N,N-dimethyl-4-propan-2-ylpyrimidin-2-amine;4,6-dimethyl-2-propan-2-ylpyrimidine;ethyl 5-propan-2-ylpyrazine-2-carboxylate;2-methoxy-4-propan-2-ylpyrimidine;4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidine;N-methyl-6-propan-2-ylpyridine-2-carboxamide;4-methyl-6-propan-2-ylpyrimidine;5-methyl-2-propan-2-ylpyrimidine;2-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol;2-piperazin-1-yl-4-propan-2-ylpyrimidine;4-(2-propan-2-ylpyrimidin-4-yl)morpholine;4-(4-propan-2-ylpyrimidin-2-yl)morpholine;4-(6-propan-2-ylpyrimidin-4-yl)morpholine;2-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]ethanol;2-[4-(6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol;N,N,4-trimethyl-6-propan-2-ylpyrimidin-2-amine
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2-(2-amino-5-phenylphenyl)-1-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;tert-butyl N-[2-[2-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;ethyl 2-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-methylpiperidin-4-amine;2-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 160316270

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide (CID 123450053) is 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide is CC(=O)Nc1cccc(N)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCC1CCCN(CC(=O)c2ccccc2)C1.Cc1ncc(C(N)=O)c(NCC2CCCN(CC(=O)c3ccccc3)C2)n1.NCC1CCCN(CC(=O)c2ccccc2)C1.O=C(CN1CCCC(CNc2nc(Cl)ncc2C(=O)O)C1)c1ccccc1.
What is the InChIKey of 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is GQPTXVUWTQKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3.C20H25N5O2.C19H21ClN4O3.C14H20N2O.C8H10N2O.C7H6Cl2N2O2/c1-2-29-20(28)17-12-24-21(22)25-19(17)23-11-15-7-6-10-26(13-15)14-18(27)16-8-4-3-5-9-16;1-14-22-11-17(19(21)27)20(24-14)23-10-15-6-5-9-25(12-15)13-18(26)16-7-3-2-4-8-16;20-19-22-10-15(18(26)27)17(23-19)21-9-13-5-4-8-24(11-13)12-16(25)14-6-2-1-3-7-14;15-9-12-5-4-8-16(10-12)11-14(17)13-6-2-1-3-7-13;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3,(H,23,24,25);2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H2,21,27)(H,22,23,24);1-3,6-7,10,13H,4-5,8-9,11-12H2,(H,26,27)(H,21,22,23);1-3,6-7,12H,4-5,8-11,15H2;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3.
What are the key properties of 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide?
2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 1776.77 g/mol, XLogP of 12.77, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;2-methyl-4-[(1-phenacylpiperidin-3-yl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123450053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).