ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H24N4O5 — CID 51922716

About ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51922716) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 51922716
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)Cc2c(C)n[nH]c2C)NC(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C21H24N4O5/c1-4-29-20(27)18-16(11-30-17(26)10-15-12(2)24-25-13(15)3)22-21(28)23-19(18)14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3,(H,24,25)(H2,22,23,28)/t19-/m0/s1
• InChIKey: JMIHYADXYMJBLJ-IBGZPJMESA-N
• XLogP: 1.98
• TPSA: 122.41 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	412.45
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51922716) is ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2c(C)n[nH]c2C)NC(=O)N[C@H]1c1ccccc1.

What is the InChIKey of ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JMIHYADXYMJBLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O5/c1-4-29-20(27)18-16(11-30-17(26)10-15-12(2)24-25-13(15)3)22-21(28)23-19(18)14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3,(H,24,25)(H2,22,23,28)/t19-/m0/s1.

What are the key properties of ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51922716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).