4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine

C21H21FN4O — CID 91633843

IUPAC4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
SMILESCc1ccc(N2CCN(c3cc(Oc4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C21H21FN4O/c1-16-5-7-18(8-6-16)25-9-11-26(12-10-25)20-14-21(24-15-23-20)27-19-4-2-3-17(22)13-19/h2-8,13-15H,9-12H2,1H3
InChIKeyIHGWROFIDBRLTA-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.04
Rot. Bonds4

About 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine

4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine (PubChem CID 91633843) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
PubChem CID91633843
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
SMILESCc1ccc(N2CCN(c3cc(Oc4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C21H21FN4O/c1-16-5-7-18(8-6-16)25-9-11-26(12-10-25)20-14-21(24-15-23-20)27-19-4-2-3-17(22)13-19/h2-8,13-15H,9-12H2,1H3
InChIKeyIHGWROFIDBRLTA-UHFFFAOYSA-N
XLogP4.04
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine (CID 91633843) is 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine is Cc1ccc(N2CCN(c3cc(Oc4cccc(F)c4)ncn3)CC2)cc1.
What is the InChIKey of 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine?
The InChIKey is IHGWROFIDBRLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-16-5-7-18(8-6-16)25-9-11-26(12-10-25)20-14-21(24-15-23-20)27-19-4-2-3-17(22)13-19/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine?
4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine has a molecular weight of 364.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 91633843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).