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

C22H23ClN4O — CID 53312380

IUPAC3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H23ClN4O/c23-21-7-6-20(28)13-19(21)16-26-8-10-27(11-9-26)22-24-14-18(15-25-22)12-17-4-2-1-3-5-17/h1-7,13-15,28H,8-12,16H2
InChIKeyXULBKLRLPDTFRF-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.75
Rot. Bonds5

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

3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol (PubChem CID 53312380) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol.

Molecular Properties

Compound Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol
PubChem CID53312380
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C22H23ClN4O/c23-21-7-6-20(28)13-19(21)16-26-8-10-27(11-9-26)22-24-14-18(15-25-22)12-17-4-2-1-3-5-17/h1-7,13-15,28H,8-12,16H2
InChIKeyXULBKLRLPDTFRF-UHFFFAOYSA-N
XLogP3.75
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.75
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]-4-chlorophenol?
The IUPAC name of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol (CID 53312380) is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol.
What is the SMILES notation for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol?
The canonical SMILES for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol is Oc1ccc(Cl)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol?
The InChIKey is XULBKLRLPDTFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-21-7-6-20(28)13-19(21)16-26-8-10-27(11-9-26)22-24-14-18(15-25-22)12-17-4-2-1-3-5-17/h1-7,13-15,28H,8-12,16H2.
What are the key properties of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol?
3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-chlorophenol has a molecular weight of 394.91 g/mol, XLogP of 3.75, 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]-4-chlorophenol is sourced from PubChem (CID 53312380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).