1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

C21H20N4O5 — CID 135766825

About 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135766825) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• PubChem CID: 135766825
• Molecular Formula: C21H20N4O5
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.14
• IUPAC Name: 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc([C@@H]2CC(c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)=NN2)cc1O
• InChI: InChI=1S/C21H20N4O5/c1-30-17-8-7-13(9-16(17)26)14-10-15(24-23-14)18-19(27)22-21(29)25(20(18)28)11-12-5-3-2-4-6-12/h2-9,14,23,26,28H,10-11H2,1H3,(H,22,27,29)/t14-/m0/s1
• InChIKey: DGMSQGVWWXCGHG-AWEZNQCLSA-N
• XLogP: 1.44
• TPSA: 128.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 135766825) is 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is COc1ccc([C@@H]2CC(c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)=NN2)cc1O.

What is the InChIKey of 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

The InChIKey is DGMSQGVWWXCGHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-30-17-8-7-13(9-16(17)26)14-10-15(24-23-14)18-19(27)22-21(29)25(20(18)28)11-12-5-3-2-4-6-12/h2-9,14,23,26,28H,10-11H2,1H3,(H,22,27,29)/t14-/m0/s1.

What are the key properties of 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?

1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 408.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135766825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).