[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C21H23N3O6 — CID 7531478

About [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7531478) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 7531478
• Molecular Formula: C21H23N3O6
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.16
• IUPAC Name: [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2c(CC)noc2C)NC(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C21H23N3O6/c1-4-14-16(12(3)30-24-14)19(25)29-11-15-17(20(26)28-5-2)18(23-21(27)22-15)13-9-7-6-8-10-13/h6-10,18H,4-5,11H2,1-3H3,(H2,22,23,27)/t18-/m0/s1
• InChIKey: CIUKWOOLYNPOKZ-SFHVURJKSA-N
• XLogP: 2.57
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 7531478) is [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(CC)noc2C)NC(=O)N[C@H]1c1ccccc1.

What is the InChIKey of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is CIUKWOOLYNPOKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-4-14-16(12(3)30-24-14)19(25)29-11-15-17(20(26)28-5-2)18(23-21(27)22-15)13-9-7-6-8-10-13/h6-10,18H,4-5,11H2,1-3H3,(H2,22,23,27)/t18-/m0/s1.

What are the key properties of [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?

[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7531478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).