4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

C22H21FN4O2 — CID 135884216

IUPAC4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=C1CN(Cc2cccc(-c3nc(Cc4cccc(F)c4)cc(=O)[nH]3)c2)CCN1
InChIInChI=1S/C22H21FN4O2/c23-18-6-2-3-15(10-18)11-19-12-20(28)26-22(25-19)17-5-1-4-16(9-17)13-27-8-7-24-21(29)14-27/h1-6,9-10,12H,7-8,11,13-14H2,(H,24,29)(H,25,26,28)
InChIKeyQBGNOQAZGXTGMA-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.10
Rot. Bonds5

About 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135884216) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135884216
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESO=C1CN(Cc2cccc(-c3nc(Cc4cccc(F)c4)cc(=O)[nH]3)c2)CCN1
InChIInChI=1S/C22H21FN4O2/c23-18-6-2-3-15(10-18)11-19-12-20(28)26-22(25-19)17-5-1-4-16(9-17)13-27-8-7-24-21(29)14-27/h1-6,9-10,12H,7-8,11,13-14H2,(H,24,29)(H,25,26,28)
InChIKeyQBGNOQAZGXTGMA-UHFFFAOYSA-N
XLogP2.10
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]piperazin-2-one
CID 43320465
4-[[3-(1,3-benzoxazol-2-yl)phenyl]methyl]piperazin-2-one
CID 70070501
4-(methoxymethyl)-2-[3-[[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135956802
2-(3-fluorophenyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 135978440
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
4-butyl-2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135915511
4-[[3-(2-amino-5-methoxy-6-methyl-3-pyridinyl)phenyl]methyl]piperazin-2-one
CID 170504762
2-[4-[[3-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 135987102
2-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-ethyl-1H-pyrimidin-6-one
CID 139016958
4-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682355
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
4-[(6-amino-2-pyridinyl)methyl]piperazin-2-one
CID 79243693

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (CID 135884216) is 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is O=C1CN(Cc2cccc(-c3nc(Cc4cccc(F)c4)cc(=O)[nH]3)c2)CCN1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is QBGNOQAZGXTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-18-6-2-3-15(10-18)11-19-12-20(28)26-22(25-19)17-5-1-4-16(9-17)13-27-8-7-24-21(29)14-27/h1-6,9-10,12H,7-8,11,13-14H2,(H,24,29)(H,25,26,28).
What are the key properties of 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 392.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-2-[3-[(3-oxopiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135884216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).