2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine

C17H22N4 — CID 791481

IUPAC2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCCc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H22N4/c1-2-15-4-6-16(7-5-15)14-20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-14H2,1H3
InChIKeyARQXEHOLXTZINS-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 791481) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID791481
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCCc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H22N4/c1-2-15-4-6-16(7-5-15)14-20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-14H2,1H3
InChIKeyARQXEHOLXTZINS-UHFFFAOYSA-N
XLogP2.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine (CID 791481) is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine is CCc1ccc(CN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is ARQXEHOLXTZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-15-4-6-16(7-5-15)14-20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-14H2,1H3.
What are the key properties of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 282.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 791481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).