ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

C62H75N9O10 — CID 160725882

IUPACethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCC)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1
InChIInChI=1S/C22H27N3O4.C21H25N3O4.C19H23N3O2/c1-3-28-20(26)17-15-23-19(24-16-17)14-22(18-8-6-5-7-9-18)10-12-25(13-11-22)21(27)29-4-2;1-2-28-20(27)24-10-8-21(9-11-24,17-6-4-3-5-7-17)12-19-22-13-16(14-23-19)18(26)15-25;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h5-9,15-16H,3-4,10-14H2,1-2H3;3-7,13-14,25H,2,8-12,15H2,1H3;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyRTRXBJYPPDYNLH-UHFFFAOYSA-N
MW1106.33 g/mol
LogP8.29
Rot. Bonds17

About ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate

ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (PubChem CID 160725882) has the molecular formula C62H75N9O10 and a molecular weight of 1106.33 g/mol. Its IUPAC name is ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
PubChem CID160725882
Molecular FormulaC62H75N9O10
Molecular Weight1106.33 g/mol
Exact Mass1105.56
IUPAC Nameethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCC)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1
InChIInChI=1S/C22H27N3O4.C21H25N3O4.C19H23N3O2/c1-3-28-20(26)17-15-23-19(24-16-17)14-22(18-8-6-5-7-9-18)10-12-25(13-11-22)21(27)29-4-2;1-2-28-20(27)24-10-8-21(9-11-24,17-6-4-3-5-7-17)12-19-22-13-16(14-23-19)18(26)15-25;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h5-9,15-16H,3-4,10-14H2,1-2H3;3-7,13-14,25H,2,8-12,15H2,1H3;3-7,13-14,20H,2,8-12H2,1H3
InChIKeyRTRXBJYPPDYNLH-UHFFFAOYSA-N
XLogP8.29
TPSA238.35 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.33
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate (CID 160725882) is ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is CCOC(=O)N1CCC(Cc2ncc(C(=O)CO)cn2)(c2ccccc2)CC1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCC)CC2)nc1.CCOC(=O)c1cnc(CC2(c3ccccc3)CCNCC2)nc1.
What is the InChIKey of ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
The InChIKey is RTRXBJYPPDYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C21H25N3O4.C19H23N3O2/c1-3-28-20(26)17-15-23-19(24-16-17)14-22(18-8-6-5-7-9-18)10-12-25(13-11-22)21(27)29-4-2;1-2-28-20(27)24-10-8-21(9-11-24,17-6-4-3-5-7-17)12-19-22-13-16(14-23-19)18(26)15-25;1-2-24-18(23)15-13-21-17(22-14-15)12-19(8-10-20-11-9-19)16-6-4-3-5-7-16/h5-9,15-16H,3-4,10-14H2,1-2H3;3-7,13-14,25H,2,8-12,15H2,1H3;3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate?
ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate has a molecular weight of 1106.33 g/mol, XLogP of 8.29, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethoxycarbonyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 4-[[5-(2-hydroxyacetyl)pyrimidin-2-yl]methyl]-4-phenylpiperidine-1-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 160725882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).