ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O7 — CID 7468752

About ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7468752) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7468752
• Molecular Formula: C21H22N2O7
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.14
• IUPAC Name: ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccccc3)o2)NC(=O)N[C@H]1C
• InChI: InChI=1S/C21H22N2O7/c1-3-27-20(25)18-13(2)22-21(26)23-16(18)12-29-19(24)17-10-9-15(30-17)11-28-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
• InChIKey: NLDFQWGNNHPTJR-ZDUSSCGKSA-N
• XLogP: 2.53
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7468752) is ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccccc3)o2)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NLDFQWGNNHPTJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-3-27-20(25)18-13(2)22-21(26)23-16(18)12-29-19(24)17-10-9-15(30-17)11-28-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-2-oxo-6-[[5-(phenoxymethyl)furan-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7468752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).