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

C25H30N4O2 — CID 25156412

IUPAC2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-30-23-8-4-6-21(20-23)10-11-22-7-2-3-9-24(22)31-19-18-28-14-16-29(17-15-28)25-26-12-5-13-27-25/h2-9,12-13,20H,10-11,14-19H2,1H3
InChIKeyNSDKGKOFRPAZQR-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.47
Rot. Bonds9

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

2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine (PubChem CID 25156412) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine
PubChem CID25156412
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-30-23-8-4-6-21(20-23)10-11-22-7-2-3-9-24(22)31-19-18-28-14-16-29(17-15-28)25-26-12-5-13-27-25/h2-9,12-13,20H,10-11,14-19H2,1H3
InChIKeyNSDKGKOFRPAZQR-UHFFFAOYSA-N
XLogP3.47
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine (CID 25156412) is 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine is COc1cccc(CCc2ccccc2OCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is NSDKGKOFRPAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-30-23-8-4-6-21(20-23)10-11-22-7-2-3-9-24(22)31-19-18-28-14-16-29(17-15-28)25-26-12-5-13-27-25/h2-9,12-13,20H,10-11,14-19H2,1H3.
What are the key properties of 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine?
2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 418.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 25156412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).