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

C22H24N4O — CID 51346831

IUPAC3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H24N4O/c27-21-8-4-7-19(14-21)17-25-9-11-26(12-10-25)22-23-15-20(16-24-22)13-18-5-2-1-3-6-18/h1-8,14-16,27H,9-13,17H2
InChIKeyJINMKHFHVSSLDV-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.10
Rot. Bonds5

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

3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol (PubChem CID 51346831) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
PubChem CID51346831
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H24N4O/c27-21-8-4-7-19(14-21)17-25-9-11-26(12-10-25)22-23-15-20(16-24-22)13-18-5-2-1-3-6-18/h1-8,14-16,27H,9-13,17H2
InChIKeyJINMKHFHVSSLDV-UHFFFAOYSA-N
XLogP3.10
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol (CID 51346831) is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol is Oc1cccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is JINMKHFHVSSLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-21-8-4-7-19(14-21)17-25-9-11-26(12-10-25)22-23-15-20(16-24-22)13-18-5-2-1-3-6-18/h1-8,14-16,27H,9-13,17H2.
What are the key properties of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol?
3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 360.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 51346831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).