3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one

C25H28FN3O2 — CID 134268104

IUPAC3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(COc4cccc(F)c4)CC3)c(C)c2)c(C)n1
InChIInChI=1S/C25H28FN3O2/c1-17-13-22(29-19(3)27-18(2)14-25(29)30)7-8-24(17)28-11-9-20(10-12-28)16-31-23-6-4-5-21(26)15-23/h4-8,13-15,20H,9-12,16H2,1-3H3
InChIKeyBZGXIVSBZKQYBQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one

3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 134268104) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID134268104
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(COc4cccc(F)c4)CC3)c(C)c2)c(C)n1
InChIInChI=1S/C25H28FN3O2/c1-17-13-22(29-19(3)27-18(2)14-25(29)30)7-8-24(17)28-11-9-20(10-12-28)16-31-23-6-4-5-21(26)15-23/h4-8,13-15,20H,9-12,16H2,1-3H3
InChIKeyBZGXIVSBZKQYBQ-UHFFFAOYSA-N
XLogP4.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
CID 134268062
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188374
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 92634189
4-[2-fluoro-4-[2-[(3-fluorophenoxy)methyl]-4-methyl-6-oxopyrimidin-1-yl]phenyl]morpholin-3-one
CID 90023277
3-[(3-fluorophenoxy)methyl]cyclobutan-1-one
CID 121208144
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
1-[4-(cyclopentylmethoxy)-2-methylphenyl]piperidin-4-amine
CID 83137977
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one (CID 134268104) is 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(COc4cccc(F)c4)CC3)c(C)c2)c(C)n1.
What is the InChIKey of 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is BZGXIVSBZKQYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17-13-22(29-19(3)27-18(2)14-25(29)30)7-8-24(17)28-11-9-20(10-12-28)16-31-23-6-4-5-21(26)15-23/h4-8,13-15,20H,9-12,16H2,1-3H3.
What are the key properties of 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 134268104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).