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

C21H20N4O3 — CID 136804611

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

1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 136804611) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• PubChem CID: 136804611
• Molecular Formula: C21H20N4O3
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.15
• IUPAC Name: 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
• SMILES: Cc1cc(C)cc(-n2c(O)c(C3=NN[C@H](c4ccccc4)C3)c(=O)[nH]c2=O)c1
• InChI: InChI=1S/C21H20N4O3/c1-12-8-13(2)10-15(9-12)25-20(27)18(19(26)22-21(25)28)17-11-16(23-24-17)14-6-4-3-5-7-14/h3-10,16,23,27H,11H2,1-2H3,(H,22,26,28)/t16-/m0/s1
• InChIKey: BPABPEYJMBCVHT-INIZCTEOSA-N
• XLogP: 2.29
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 136804611) is 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is Cc1cc(C)cc(-n2c(O)c(C3=NN[C@H](c4ccccc4)C3)c(=O)[nH]c2=O)c1.

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

The InChIKey is BPABPEYJMBCVHT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-8-13(2)10-15(9-12)25-20(27)18(19(26)22-21(25)28)17-11-16(23-24-17)14-6-4-3-5-7-14/h3-10,16,23,27H,11H2,1-2H3,(H,22,26,28)/t16-/m0/s1.

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

1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 376.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-6-hydroxy-5-[(5S)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).