3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol

C17H22N4O — CID 53322855

IUPAC3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
SMILESCCc1cnc(N2CCN(Cc3cccc(O)c3)CC2)nc1
InChIInChI=1S/C17H22N4O/c1-2-14-11-18-17(19-12-14)21-8-6-20(7-9-21)13-15-4-3-5-16(22)10-15/h3-5,10-12,22H,2,6-9,13H2,1H3
InChIKeyHWVDQAMSOFAJMI-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.07
Rot. Bonds4

About 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol

3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol (PubChem CID 53322855) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
PubChem CID53322855
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
SMILESCCc1cnc(N2CCN(Cc3cccc(O)c3)CC2)nc1
InChIInChI=1S/C17H22N4O/c1-2-14-11-18-17(19-12-14)21-8-6-20(7-9-21)13-15-4-3-5-16(22)10-15/h3-5,10-12,22H,2,6-9,13H2,1H3
InChIKeyHWVDQAMSOFAJMI-UHFFFAOYSA-N
XLogP2.07
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol (CID 53322855) is 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol is CCc1cnc(N2CCN(Cc3cccc(O)c3)CC2)nc1.
What is the InChIKey of 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is HWVDQAMSOFAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-14-11-18-17(19-12-14)21-8-6-20(7-9-21)13-15-4-3-5-16(22)10-15/h3-5,10-12,22H,2,6-9,13H2,1H3.
What are the key properties of 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 298.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 53322855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).