3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one

C18H23FN4O2 — CID 45484826

IUPAC3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2ccc(F)cc2)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-2-12-25-16-5-3-15(19)4-6-16/h3-6,13,20H,2,7-12H2,1H3
InChIKeyOKEVZZDODQLXEL-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.57
Rot. Bonds6

About 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one

3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (PubChem CID 45484826) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
PubChem CID45484826
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2ccc(F)cc2)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-2-12-25-16-5-3-15(19)4-6-16/h3-6,13,20H,2,7-12H2,1H3
InChIKeyOKEVZZDODQLXEL-UHFFFAOYSA-N
XLogP1.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (CID 45484826) is 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is Cc1cc(=O)n(CCCOc2ccc(F)cc2)c(N2CCNCC2)n1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The InChIKey is OKEVZZDODQLXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-14-13-17(24)23(18(21-14)22-10-7-20-8-11-22)9-2-12-25-16-5-3-15(19)4-6-16/h3-6,13,20H,2,7-12H2,1H3.
What are the key properties of 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one has a molecular weight of 346.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is sourced from PubChem (CID 45484826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).