2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine

C27H34N4O2 — CID 25156413

IUPAC2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-32-25-10-6-8-23(22-25)12-13-24-9-2-3-11-26(24)33-21-5-4-16-30-17-19-31(20-18-30)27-28-14-7-15-29-27/h2-3,6-11,14-15,22H,4-5,12-13,16-21H2,1H3
InChIKeyKBVKGDXJIDQBBH-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.25
Rot. Bonds11

About 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine

2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine (PubChem CID 25156413) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine
PubChem CID25156413
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-32-25-10-6-8-23(22-25)12-13-24-9-2-3-11-26(24)33-21-5-4-16-30-17-19-31(20-18-30)27-28-14-7-15-29-27/h2-3,6-11,14-15,22H,4-5,12-13,16-21H2,1H3
InChIKeyKBVKGDXJIDQBBH-UHFFFAOYSA-N
XLogP4.25
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine (CID 25156413) is 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine is COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine?
The InChIKey is KBVKGDXJIDQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-32-25-10-6-8-23(22-25)12-13-24-9-2-3-11-26(24)33-21-5-4-16-30-17-19-31(20-18-30)27-28-14-7-15-29-27/h2-3,6-11,14-15,22H,4-5,12-13,16-21H2,1H3.
What are the key properties of 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine has a molecular weight of 446.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 25156413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).