ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate

C54H62N6O6 — CID 159281752

IUPACethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C4=CCN(C(=O)OCc5ccccc5)CC4)c3)CCC2)nc1.CCOC(=O)c1cnc(CC2(c3cccc(C4CCNCC4)c3)CCC2)nc1
InChIInChI=1S/C31H33N3O4.C23H29N3O2/c1-2-37-29(35)26-20-32-28(33-21-26)19-31(14-7-15-31)27-11-6-10-25(18-27)24-12-16-34(17-13-24)30(36)38-22-23-8-4-3-5-9-23;1-2-28-22(27)19-15-25-21(26-16-19)14-23(9-4-10-23)20-6-3-5-18(13-20)17-7-11-24-12-8-17/h3-6,8-12,18,20-21H,2,7,13-17,19,22H2,1H3;3,5-6,13,15-17,24H,2,4,7-12,14H2,1H3
InChIKeyKYZPXMYRMGDJBV-UHFFFAOYSA-N
MW891.13 g/mol
LogP9.53
Rot. Bonds14

About ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate

ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate (PubChem CID 159281752) has the molecular formula C54H62N6O6 and a molecular weight of 891.13 g/mol. Its IUPAC name is ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
PubChem CID159281752
Molecular FormulaC54H62N6O6
Molecular Weight891.13 g/mol
Exact Mass890.47
IUPAC Nameethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C4=CCN(C(=O)OCc5ccccc5)CC4)c3)CCC2)nc1.CCOC(=O)c1cnc(CC2(c3cccc(C4CCNCC4)c3)CCC2)nc1
InChIInChI=1S/C31H33N3O4.C23H29N3O2/c1-2-37-29(35)26-20-32-28(33-21-26)19-31(14-7-15-31)27-11-6-10-25(18-27)24-12-16-34(17-13-24)30(36)38-22-23-8-4-3-5-9-23;1-2-28-22(27)19-15-25-21(26-16-19)14-23(9-4-10-23)20-6-3-5-18(13-20)17-7-11-24-12-8-17/h3-6,8-12,18,20-21H,2,7,13-17,19,22H2,1H3;3,5-6,13,15-17,24H,2,4,7-12,14H2,1H3
InChIKeyKYZPXMYRMGDJBV-UHFFFAOYSA-N
XLogP9.53
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate (CID 159281752) is ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3cccc(C4=CCN(C(=O)OCc5ccccc5)CC4)c3)CCC2)nc1.CCOC(=O)c1cnc(CC2(c3cccc(C4CCNCC4)c3)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is KYZPXMYRMGDJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.C23H29N3O2/c1-2-37-29(35)26-20-32-28(33-21-26)19-31(14-7-15-31)27-11-6-10-25(18-27)24-12-16-34(17-13-24)30(36)38-22-23-8-4-3-5-9-23;1-2-28-22(27)19-15-25-21(26-16-19)14-23(9-4-10-23)20-6-3-5-18(13-20)17-7-11-24-12-8-17/h3-6,8-12,18,20-21H,2,7,13-17,19,22H2,1H3;3,5-6,13,15-17,24H,2,4,7-12,14H2,1H3.
What are the key properties of ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate?
ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 891.13 g/mol, XLogP of 9.53, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[3-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;ethyl 2-[[1-(3-piperidin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 159281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).