ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H31Cl2N3O5 — CID 93139025

About ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139025) has the molecular formula C24H31Cl2N3O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139025
• Molecular Formula: C24H31Cl2N3O5
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.16
• IUPAC Name: ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H31Cl2N3O5/c1-4-29-18(14-28-12-10-15(11-13-28)22(30)33-5-2)19(23(31)34-6-3)21(27-24(29)32)16-8-7-9-17(25)20(16)26/h7-9,15,21H,4-6,10-14H2,1-3H3,(H,27,32)/t21-/m0/s1
• InChIKey: IVFZFDGDVCDZPA-NRFANRHFSA-N
• XLogP: 4.17
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139025) is ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1Cl.

What is the InChIKey of ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is IVFZFDGDVCDZPA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5/c1-4-29-18(14-28-12-10-15(11-13-28)22(30)33-5-2)19(23(31)34-6-3)21(27-24(29)32)16-8-7-9-17(25)20(16)26/h7-9,15,21H,4-6,10-14H2,1-3H3,(H,27,32)/t21-/m0/s1.

What are the key properties of ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 512.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).