2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole

C24H25N5O2 — CID 122196371

IUPAC2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
SMILESc1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIInChI=1S/C24H25N5O2/c1-2-6-22-21(5-1)27-23(31-22)19-7-9-20(10-8-19)30-18-4-13-28-14-16-29(17-15-28)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2
InChIKeyMOJQSPUHCBQVRK-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196371) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196371
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole
SMILESc1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIInChI=1S/C24H25N5O2/c1-2-6-22-21(5-1)27-23(31-22)19-7-9-20(10-8-19)30-18-4-13-28-14-16-29(17-15-28)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2
InChIKeyMOJQSPUHCBQVRK-UHFFFAOYSA-N
XLogP3.88
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole (CID 122196371) is 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole is c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is MOJQSPUHCBQVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-6-22-21(5-1)27-23(31-22)19-7-9-20(10-8-19)30-18-4-13-28-14-16-29(17-15-28)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2.
What are the key properties of 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 415.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).