ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H27N3O3 — CID 9396634

About ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9396634) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 9396634
• Molecular Formula: C22H27N3O3
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.21
• IUPAC Name: ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN[C@@H](C)c2cccc3ccccc23)NC(=O)N[C@@H]1CC
• InChI: InChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(25-22(27)24-18)13-23-14(3)16-12-8-10-15-9-6-7-11-17(15)16/h6-12,14,18,23H,4-5,13H2,1-3H3,(H2,24,25,27)/t14-,18+/m0/s1
• InChIKey: OWHGBBZGACWNCB-KBXCAEBGSA-N
• XLogP: 3.40
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9396634) is ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN[C@@H](C)c2cccc3ccccc23)NC(=O)N[C@@H]1CC.

What is the InChIKey of ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OWHGBBZGACWNCB-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(25-22(27)24-18)13-23-14(3)16-12-8-10-15-9-6-7-11-17(15)16/h6-12,14,18,23H,4-5,13H2,1-3H3,(H2,24,25,27)/t14-,18+/m0/s1.

What are the key properties of ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9396634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).