6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one

C15H17FN4O2 — CID 136102582

IUPAC4-[4-[(3-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESC1CN(CCN1CC2=C(C(=CC=C2)F)O)C3=CC(=O)NC=N3
InChIInChI=1S/C15H17FN4O2/c16-12-3-1-2-11(15(12)22)9-19-4-6-20(7-5-19)13-8-14(21)18-10-17-13/h1-3,8,10,22H,4-7,9H2,(H,17,18,21)
InChIKeyAQUDXDHVAVWRAE-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.70
Rot. Bonds3

About 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one

6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one (PubChem CID 136102582) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
PubChem CID136102582
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Name4-[4-[(3-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESC1CN(CCN1CC2=C(C(=CC=C2)F)O)C3=CC(=O)NC=N3
InChIInChI=1S/C15H17FN4O2/c16-12-3-1-2-11(15(12)22)9-19-4-6-20(7-5-19)13-8-14(21)18-10-17-13/h1-3,8,10,22H,4-7,9H2,(H,17,18,21)
InChIKeyAQUDXDHVAVWRAE-UHFFFAOYSA-N
XLogP0.70
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity474

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-[(2-Hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719695
3-Amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11392536
3-Amino-5-(2-fluoro-6-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11185783
3-Amino-5-(4-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11220427
3-Amino-5-(3-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11289689
2-[[4-(1,4-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
CID 68539615
2-[[4-(1,2-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
CID 68539618
2-[[4-(1,4-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
CID 68541593
2-[[4-(1,2-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
CID 68541594
(2S)-6-amino-2-(4-fluoro-2-hydroxyphenyl)-4-piperidin-3-yl-2,3-dihydropyrazin-5-one
CID 71197832
6-[4-(2-Hydroxy-5-trifluoromethoxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 135879445
6-[4-(5-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102565

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one?
The IUPAC name of 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one (CID 136102582) is 4-[4-[(3-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one?
The canonical SMILES for 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one is C1CN(CCN1CC2=C(C(=CC=C2)F)O)C3=CC(=O)NC=N3.
What is the InChIKey of 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one?
The InChIKey is AQUDXDHVAVWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c16-12-3-1-2-11(15(12)22)9-19-4-6-20(7-5-19)13-8-14(21)18-10-17-13/h1-3,8,10,22H,4-7,9H2,(H,17,18,21).
What are the key properties of 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one?
6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one has a molecular weight of 304.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one is sourced from PubChem (CID 136102582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).