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

C29H30N4O — CID 53257077

IUPAC3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol
SMILESCc1cccc(-c2ccc(O)cc2CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C29H30N4O/c1-22-6-5-9-25(16-22)28-11-10-27(34)18-26(28)21-32-12-14-33(15-13-32)29-30-19-24(20-31-29)17-23-7-3-2-4-8-23/h2-11,16,18-20,34H,12-15,17,21H2,1H3
InChIKeyYNXVQXKDPOPJEG-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.07
Rot. Bonds6

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

3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol (PubChem CID 53257077) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol.

Molecular Properties

Compound Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol
PubChem CID53257077
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol
SMILESCc1cccc(-c2ccc(O)cc2CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C29H30N4O/c1-22-6-5-9-25(16-22)28-11-10-27(34)18-26(28)21-32-12-14-33(15-13-32)29-30-19-24(20-31-29)17-23-7-3-2-4-8-23/h2-11,16,18-20,34H,12-15,17,21H2,1H3
InChIKeyYNXVQXKDPOPJEG-UHFFFAOYSA-N
XLogP5.07
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol?
The IUPAC name of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol (CID 53257077) is 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol.
What is the SMILES notation for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol?
The canonical SMILES for 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol is Cc1cccc(-c2ccc(O)cc2CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol?
The InChIKey is YNXVQXKDPOPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-22-6-5-9-25(16-22)28-11-10-27(34)18-26(28)21-32-12-14-33(15-13-32)29-30-19-24(20-31-29)17-23-7-3-2-4-8-23/h2-11,16,18-20,34H,12-15,17,21H2,1H3.
What are the key properties of 3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol?
3-[[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]methyl]-4-(3-methylphenyl)phenol has a molecular weight of 450.59 g/mol, XLogP of 5.07, 6 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-(3-methylphenyl)phenol is sourced from PubChem (CID 53257077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).