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

C18H23FN4O2 — CID 45484812

IUPAC3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2cccc(F)c2)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O2/c1-14-12-17(24)23(18(21-14)22-9-6-20-7-10-22)8-3-11-25-16-5-2-4-15(19)13-16/h2,4-5,12-13,20H,3,6-11H2,1H3
InChIKeyUBLMQSMAKCZJCD-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.57
Rot. Bonds6

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

3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (PubChem CID 45484812) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
PubChem CID45484812
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCOc2cccc(F)c2)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O2/c1-14-12-17(24)23(18(21-14)22-9-6-20-7-10-22)8-3-11-25-16-5-2-4-15(19)13-16/h2,4-5,12-13,20H,3,6-11H2,1H3
InChIKeyUBLMQSMAKCZJCD-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'}

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Related Compounds

6-methyl-3-(2-phenylethyl)-2-piperidin-1-ylpyrimidin-4-one
CID 30322612
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 92634189
(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
CID 125006919
4-(3-fluorophenoxy)-6-piperazin-1-ylpyrimidine
CID 24715764
5-amino-1-[3-(3-fluorophenoxy)propyl]pyridin-2-one
CID 43259980
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826
1-(3-ethoxyphenyl)piperazine
CID 14519634
3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070656
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
5-[(3-fluorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959053
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The IUPAC name of 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one (CID 45484812) is 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The canonical SMILES for 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is Cc1cc(=O)n(CCCOc2cccc(F)c2)c(N2CCNCC2)n1.
What is the InChIKey of 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
The InChIKey is UBLMQSMAKCZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-14-12-17(24)23(18(21-14)22-9-6-20-7-10-22)8-3-11-25-16-5-2-4-15(19)13-16/h2,4-5,12-13,20H,3,6-11H2,1H3.
What are the key properties of 3-[3-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one?
3-[3-(3-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-(3-fluorophenoxy)propyl]-6-methyl-2-piperazin-1-ylpyrimidin-4-one is sourced from PubChem (CID 45484812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).