3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

C22H22FN5O3 — CID 121026825

IUPAC3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H22FN5O3/c23-19-6-2-1-5-17(19)15-28-21(30)18(13-25-22(28)31)20(29)27-10-8-26(9-11-27)14-16-4-3-7-24-12-16/h1-7,12-13H,8-11,14-15H2,(H,25,31)
InChIKeyYCJLKHCAJZTNMK-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.08
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 121026825) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID121026825
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H22FN5O3/c23-19-6-2-1-5-17(19)15-28-21(30)18(13-25-22(28)31)20(29)27-10-8-26(9-11-27)14-16-4-3-7-24-12-16/h1-7,12-13H,8-11,14-15H2,(H,25,31)
InChIKeyYCJLKHCAJZTNMK-UHFFFAOYSA-N
XLogP1.08
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026961
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-pyrazin-2-yl-1H-pyrimidine-5-carboxamide
CID 121026910
1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 56904232
3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 71778444
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[2-(tetrazolidin-5-yl)phenyl]methanone
CID 133108283
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
(4-bromo-1H-pyrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572632

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 121026825) is 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YCJLKHCAJZTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-19-6-2-1-5-17(19)15-28-21(30)18(13-25-22(28)31)20(29)27-10-8-26(9-11-27)14-16-4-3-7-24-12-16/h1-7,12-13H,8-11,14-15H2,(H,25,31).
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 423.45 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121026825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).