6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

C25H28N4O4 — CID 19011900

IUPAC6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCN(CCCOc3ccccc3C(=O)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C25H28N4O4/c1-27-23(30)18-22(26-25(27)32)29-15-13-28(14-16-29)12-7-17-33-21-11-6-5-10-20(21)24(31)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,26,32)
InChIKeyWGDLAOKBSRKWFB-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.90
Rot. Bonds8

About 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione

6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 19011900) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID19011900
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCN(CCCOc3ccccc3C(=O)c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C25H28N4O4/c1-27-23(30)18-22(26-25(27)32)29-15-13-28(14-16-29)12-7-17-33-21-11-6-5-10-20(21)24(31)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,26,32)
InChIKeyWGDLAOKBSRKWFB-UHFFFAOYSA-N
XLogP1.90
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.90
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 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione (CID 19011900) is 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CCN(CCCOc3ccccc3C(=O)c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WGDLAOKBSRKWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-27-23(30)18-22(26-25(27)32)29-15-13-28(14-16-29)12-7-17-33-21-11-6-5-10-20(21)24(31)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H,26,32).
What are the key properties of 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione?
6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-benzoylphenoxy)propyl]piperazin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 19011900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).