ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C24H27N3O4 — CID 29160098

About ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29160098) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 29160098
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@H]1c1ccccc1OCC
• InChI: InChI=1S/C24H27N3O4/c1-3-30-19-12-8-7-11-18(19)21-20(23(29)31-4-2)22(28)26-24(25-21)27-14-13-16-9-5-6-10-17(16)15-27/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,26,28)/t20-,21-/m0/s1
• InChIKey: UTNCZXYGWCPGBY-SFTDATJTSA-N
• XLogP: 2.85
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29160098) is ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCc3ccccc3C2)=N[C@H]1c1ccccc1OCC.

What is the InChIKey of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UTNCZXYGWCPGBY-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-30-19-12-8-7-11-18(19)21-20(23(29)31-4-2)22(28)26-24(25-21)27-14-13-16-9-5-6-10-17(16)15-27/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,26,28)/t20-,21-/m0/s1.

What are the key properties of ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29160098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).