ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22N2O6 — CID 55327175

About ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55327175) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55327175
• Molecular Formula: C22H22N2O6
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.15
• IUPAC Name: ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccc(CO)cc2)NC(=O)NC1c1ccccc1
• InChI: InChI=1S/C22H22N2O6/c1-2-29-21(27)18-17(13-30-20(26)16-10-8-14(12-25)9-11-16)23-22(28)24-19(18)15-6-4-3-5-7-15/h3-11,19,25H,2,12-13H2,1H3,(H2,23,24,28)
• InChIKey: IURKSJWJPVKIAF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55327175) is ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(CO)cc2)NC(=O)NC1c1ccccc1.

What is the InChIKey of ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IURKSJWJPVKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-2-29-21(27)18-17(13-30-20(26)16-10-8-14(12-25)9-11-16)23-22(28)24-19(18)15-6-4-3-5-7-15/h3-11,19,25H,2,12-13H2,1H3,(H2,23,24,28).

What are the key properties of ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55327175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).