2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol

C15H16Cl2N4O — CID 86668910

IUPAC2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCN(c2cc(Cl)nc(Cl)n2)CC1
InChIInChI=1S/C15H16Cl2N4O/c16-13-9-14(19-15(17)18-13)21-7-5-20(6-8-21)10-11-3-1-2-4-12(11)22/h1-4,9,22H,5-8,10H2
InChIKeyHFSRDWUFGZZWGA-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.81
Rot. Bonds3

About 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol

2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol (PubChem CID 86668910) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol
PubChem CID86668910
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCN(c2cc(Cl)nc(Cl)n2)CC1
InChIInChI=1S/C15H16Cl2N4O/c16-13-9-14(19-15(17)18-13)21-7-5-20(6-8-21)10-11-3-1-2-4-12(11)22/h1-4,9,22H,5-8,10H2
InChIKeyHFSRDWUFGZZWGA-UHFFFAOYSA-N
XLogP2.81
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol (CID 86668910) is 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol is Oc1ccccc1CN1CCN(c2cc(Cl)nc(Cl)n2)CC1.
What is the InChIKey of 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is HFSRDWUFGZZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c16-13-9-14(19-15(17)18-13)21-7-5-20(6-8-21)10-11-3-1-2-4-12(11)22/h1-4,9,22H,5-8,10H2.
What are the key properties of 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol?
2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 339.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dichloropyrimidin-4-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 86668910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).