ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate

C58H78N12O10 — CID 160830570

IUPACethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(N(c2ccccc2)C2CCNCC2)nc1.CCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C23H30N4O4.C18H22N4O2.C17H26N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4;1-2-24-17(23)14-12-20-18(21-13-14)22(15-6-4-3-5-7-15)16-8-10-19-11-9-16;1-5-24-14(22)12-10-18-15(19-11-12)20-13-6-8-21(9-7-13)16(23)25-17(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3;3-7,12-13,16,19H,2,8-11H2,1H3;10-11,13H,5-9H2,1-4H3,(H,18,19,20)
InChIKeySGTAMGCUCXBRQP-UHFFFAOYSA-N
MW1103.34 g/mol
LogP9.20
Rot. Bonds14

About ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate

ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate (PubChem CID 160830570) has the molecular formula C58H78N12O10 and a molecular weight of 1103.34 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate
PubChem CID160830570
Molecular FormulaC58H78N12O10
Molecular Weight1103.34 g/mol
Exact Mass1102.60
IUPAC Nameethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(N(c2ccccc2)C2CCNCC2)nc1.CCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C23H30N4O4.C18H22N4O2.C17H26N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4;1-2-24-17(23)14-12-20-18(21-13-14)22(15-6-4-3-5-7-15)16-8-10-19-11-9-16;1-5-24-14(22)12-10-18-15(19-11-12)20-13-6-8-21(9-7-13)16(23)25-17(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3;3-7,12-13,16,19H,2,8-11H2,1H3;10-11,13H,5-9H2,1-4H3,(H,18,19,20)
InChIKeySGTAMGCUCXBRQP-UHFFFAOYSA-N
XLogP9.20
TPSA245.86 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.34
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-[4-(diphenylcarbamoyl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 57590400
Ethyl 2-[4-[[(4-phenylphenyl)carbamoylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 57590402
ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
CID 58617504
Ethyl 2-[2-[[2,2-dimethoxyethyl(phenylcarbamoyl)amino]methyl]morpholin-4-yl]pyrimidine-5-carboxylate
CID 59376237
2-[5-(4-Tert-butoxycarbonyl-piperazin-1-yl)-pyridin-2-ylamino]-4-cyclopentylamino-pyrimidine-5-carboxylic acid ethyl ester
CID 68899723
Ethyl 2-[[4-phenyl-1-(phenylcarbamoyl)piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016607
Ethyl 2-[[1-[methyl(phenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016662
ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate
CID 121403581
ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
CID 121403582
tert-butyl 4-[(5-ethoxycarbonylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 121403602
Ethyl 2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 121405200
Ethyl 2-anilino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidine-5-carboxylate
CID 122484697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate (CID 160830570) is ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCOC(=O)c1cnc(N(c2ccccc2)C2CCNCC2)nc1.CCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate?
The InChIKey is SGTAMGCUCXBRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C18H22N4O2.C17H26N4O4/c1-5-30-20(28)17-15-24-21(25-16-17)27(18-9-7-6-8-10-18)19-11-13-26(14-12-19)22(29)31-23(2,3)4;1-2-24-17(23)14-12-20-18(21-13-14)22(15-6-4-3-5-7-15)16-8-10-19-11-9-16;1-5-24-14(22)12-10-18-15(19-11-12)20-13-6-8-21(9-7-13)16(23)25-17(2,3)4/h6-10,15-16,19H,5,11-14H2,1-4H3;3-7,12-13,16,19H,2,8-11H2,1H3;10-11,13H,5-9H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate?
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate has a molecular weight of 1103.34 g/mol, XLogP of 9.20, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate;ethyl 2-(N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 160830570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).