2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol

C15H19FN4O — CID 68541594

IUPAC2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN1CCN(C2=CC=NCN2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-4,9,18,21H,5-8,10-11H2
InChIKeyKTIJBKAKNIWEFF-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.12
Rot. Bonds3

About 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol

2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol (PubChem CID 68541594) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
PubChem CID68541594
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN1CCN(C2=CC=NCN2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-4,9,18,21H,5-8,10-11H2
InChIKeyKTIJBKAKNIWEFF-UHFFFAOYSA-N
XLogP1.12
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

o-(2,3-Dihydro-1H-1,4-diazepin-7-yl)phenol
CID 353510
2-(Piperazin-1-ylmethyl)phenol
CID 14747410
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
4-Fluoro-2-(piperazin-1-ylmethyl)phenol
CID 82268248
2-Chloro-6-(piperazin-1-ylmethyl)phenol
CID 82508070
5-fluoro-2-(1-piperazinylmethyl)Phenol
CID 82612416
2-[[4-(4,5-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
CID 90962133
2-[[4-(4,5-Dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
CID 91589356
6-[4-(5-Fluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102565
6-[4-(3,5-Difluoro-2-hydroxy-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102567

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol (CID 68541594) is 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol is Oc1ccc(F)cc1CN1CCN(C2=CC=NCN2)CC1.
What is the InChIKey of 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The InChIKey is KTIJBKAKNIWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-4,9,18,21H,5-8,10-11H2.
What are the key properties of 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol has a molecular weight of 290.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,2-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 68541594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).