2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol

C21H20Cl2FN5O — CID 89442445

IUPAC2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol
SMILESNc1ncnc(N2CCN(Cc3cc(Cl)c(Cl)cc3O)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20Cl2FN5O/c22-16-9-14(18(30)10-17(16)23)11-28-5-7-29(8-6-28)21-19(20(25)26-12-27-21)13-1-3-15(24)4-2-13/h1-4,9-10,12,30H,5-8,11H2,(H2,25,26,27)
InChIKeyRXLYPPSAPOEZIY-UHFFFAOYSA-N
MW448.33 g/mol
LogP4.20
Rot. Bonds4

About 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol

2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol (PubChem CID 89442445) has the molecular formula C21H20Cl2FN5O and a molecular weight of 448.33 g/mol. Its IUPAC name is 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol.

Molecular Properties

Compound Name2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol
PubChem CID89442445
Molecular FormulaC21H20Cl2FN5O
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol
SMILESNc1ncnc(N2CCN(Cc3cc(Cl)c(Cl)cc3O)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20Cl2FN5O/c22-16-9-14(18(30)10-17(16)23)11-28-5-7-29(8-6-28)21-19(20(25)26-12-27-21)13-1-3-15(24)4-2-13/h1-4,9-10,12,30H,5-8,11H2,(H2,25,26,27)
InChIKeyRXLYPPSAPOEZIY-UHFFFAOYSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol?
The IUPAC name of 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol (CID 89442445) is 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol.
What is the SMILES notation for 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol?
The canonical SMILES for 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol is Nc1ncnc(N2CCN(Cc3cc(Cl)c(Cl)cc3O)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol?
The InChIKey is RXLYPPSAPOEZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O/c22-16-9-14(18(30)10-17(16)23)11-28-5-7-29(8-6-28)21-19(20(25)26-12-27-21)13-1-3-15(24)4-2-13/h1-4,9-10,12,30H,5-8,11H2,(H2,25,26,27).
What are the key properties of 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol?
2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol has a molecular weight of 448.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dichlorophenol is sourced from PubChem (CID 89442445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).