ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21N3O4 — CID 16564431

About ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16564431) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 16564431
• Molecular Formula: C22H21N3O4
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2ccc(-c3ccc(C#N)cc3)cc2)NC(=O)NC1C
• InChI: InChI=1S/C22H21N3O4/c1-3-28-21(26)20-14(2)24-22(27)25-19(20)13-29-18-10-8-17(9-11-18)16-6-4-15(12-23)5-7-16/h4-11,14H,3,13H2,1-2H3,(H2,24,25,27)
• InChIKey: WTCUYPDRZIEOJJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 16564431) is ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(-c3ccc(C#N)cc3)cc2)NC(=O)NC1C.

What is the InChIKey of ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is WTCUYPDRZIEOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-28-21(26)20-14(2)24-22(27)25-19(20)13-29-18-10-8-17(9-11-18)16-6-4-15(12-23)5-7-16/h4-11,14H,3,13H2,1-2H3,(H2,24,25,27).

What are the key properties of ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-(4-cyanophenyl)phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16564431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).