5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C21H26N4O4 — CID 163255470

IUPAC5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-4-5-7-12-17(26)25-16(14-10-8-6-9-11-14)13-15(22-25)18-19(27)23(2)21(29)24(3)20(18)28/h6,8-11,16,27H,4-5,7,12-13H2,1-3H3
InChIKeyAHOHPVRINAUMMU-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.05
Rot. Bonds6

About 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 163255470) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID163255470
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-4-5-7-12-17(26)25-16(14-10-8-6-9-11-14)13-15(22-25)18-19(27)23(2)21(29)24(3)20(18)28/h6,8-11,16,27H,4-5,7,12-13H2,1-3H3
InChIKeyAHOHPVRINAUMMU-UHFFFAOYSA-N
XLogP2.05
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 163255470) is 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CCCCCC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)CC1c1ccccc1.
What is the InChIKey of 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is AHOHPVRINAUMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-5-7-12-17(26)25-16(14-10-8-6-9-11-14)13-15(22-25)18-19(27)23(2)21(29)24(3)20(18)28/h6,8-11,16,27H,4-5,7,12-13H2,1-3H3.
What are the key properties of 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexanoyl-3-phenyl-3,4-dihydropyrazol-5-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 163255470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).