ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H29N3O6 — CID 1040720

About ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1040720) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1040720
• Molecular Formula: C22H29N3O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.21
• IUPAC Name: ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1
• InChI: InChI=1S/C22H29N3O6/c1-4-30-21(27)19-14(2)23-22(28)24-20(19)15-8-9-16(17(12-15)29-3)31-13-18(26)25-10-6-5-7-11-25/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H2,23,24,28)/t20-/m0/s1
• InChIKey: OAJYVHHTLLXQSH-FQEVSTJZSA-N
• XLogP: 2.28
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1040720) is ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1.

What is the InChIKey of ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OAJYVHHTLLXQSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-4-30-21(27)19-14(2)23-22(28)24-20(19)15-8-9-16(17(12-15)29-3)31-13-18(26)25-10-6-5-7-11-25/h8-9,12,20H,4-7,10-11,13H2,1-3H3,(H2,23,24,28)/t20-/m0/s1.

What are the key properties of ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1040720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).