1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

C26H28N4O4 — CID 136804906

About 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (PubChem CID 136804906) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• PubChem CID: 136804906
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• SMILES: CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H28N4O4/c1-4-22(31)30-21(19-12-10-18(11-13-19)16(2)3)14-20(28-30)23-24(32)27-26(34)29(25(23)33)15-17-8-6-5-7-9-17/h5-13,16,21,33H,4,14-15H2,1-3H3,(H,27,32,34)/t21-/m1/s1
• InChIKey: QVIWVSQLJIKMEM-OAQYLSRUSA-N
• XLogP: 3.50
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (CID 136804906) is 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)C[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The InChIKey is QVIWVSQLJIKMEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-22(31)30-21(19-12-10-18(11-13-19)16(2)3)14-20(28-30)23-24(32)27-26(34)29(25(23)33)15-17-8-6-5-7-9-17/h5-13,16,21,33H,4,14-15H2,1-3H3,(H,27,32,34)/t21-/m1/s1.

What are the key properties of 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione has a molecular weight of 460.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).