5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione

C18H20N4O6 — CID 136805025

About 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136805025) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
• PubChem CID: 136805025
• Molecular Formula: C18H20N4O6
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.14
• IUPAC Name: 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
• SMILES: COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=NN2C(C)=O)cc1OC
• InChI: InChI=1S/C18H20N4O6/c1-9(23)22-12(10-5-6-13(27-3)14(7-10)28-4)8-11(20-22)15-16(24)19-18(26)21(2)17(15)25/h5-7,12,25H,8H2,1-4H3,(H,19,24,26)/t12-/m0/s1
• InChIKey: VULXNFQZSAHEOB-LBPRGKRZSA-N
• XLogP: 0.49
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?

The IUPAC name of 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136805025) is 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=NN2C(C)=O)cc1OC.

What is the InChIKey of 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?

The InChIKey is VULXNFQZSAHEOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-9(23)22-12(10-5-6-13(27-3)14(7-10)28-4)8-11(20-22)15-16(24)19-18(26)21(2)17(15)25/h5-7,12,25H,8H2,1-4H3,(H,19,24,26)/t12-/m0/s1.

What are the key properties of 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?

5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 388.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136805025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).