4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one

C21H20FN5O2 — CID 56575228

IUPAC4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3nccc(Oc4ccc(F)cc4)n3)cc2)CCN1
InChIInChI=1S/C21H20FN5O2/c22-16-3-7-18(8-4-16)29-20-9-10-24-21(26-20)25-13-15-1-5-17(6-2-15)27-12-11-23-19(28)14-27/h1-10H,11-14H2,(H,23,28)(H,24,25,26)
InChIKeyPJUGCPDFMOQBJB-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.96
Rot. Bonds6

About 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one

4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one (PubChem CID 56575228) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one
PubChem CID56575228
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3nccc(Oc4ccc(F)cc4)n3)cc2)CCN1
InChIInChI=1S/C21H20FN5O2/c22-16-3-7-18(8-4-16)29-20-9-10-24-21(26-20)25-13-15-1-5-17(6-2-15)27-12-11-23-19(28)14-27/h1-10H,11-14H2,(H,23,28)(H,24,25,26)
InChIKeyPJUGCPDFMOQBJB-UHFFFAOYSA-N
XLogP2.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one (CID 56575228) is 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one is O=C1CN(c2ccc(CNc3nccc(Oc4ccc(F)cc4)n3)cc2)CCN1.
What is the InChIKey of 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one?
The InChIKey is PJUGCPDFMOQBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-16-3-7-18(8-4-16)29-20-9-10-24-21(26-20)25-13-15-1-5-17(6-2-15)27-12-11-23-19(28)14-27/h1-10H,11-14H2,(H,23,28)(H,24,25,26).
What are the key properties of 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one?
4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one has a molecular weight of 393.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 56575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).