3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one

C26H32N4O — CID 134131151

IUPAC3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N4O/c31-26-20-25(24-12-6-2-7-13-24)27-22-30(26)15-9-3-8-14-28-16-18-29(19-17-28)21-23-10-4-1-5-11-23/h1-2,4-7,10-13,20,22H,3,8-9,14-19,21H2
InChIKeyZNABTQZRXWSHES-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.90
Rot. Bonds9

About 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one

3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one (PubChem CID 134131151) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one
PubChem CID134131151
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32N4O/c31-26-20-25(24-12-6-2-7-13-24)27-22-30(26)15-9-3-8-14-28-16-18-29(19-17-28)21-23-10-4-1-5-11-23/h1-2,4-7,10-13,20,22H,3,8-9,14-19,21H2
InChIKeyZNABTQZRXWSHES-UHFFFAOYSA-N
XLogP3.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one (CID 134131151) is 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one is O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one?
The InChIKey is ZNABTQZRXWSHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c31-26-20-25(24-12-6-2-7-13-24)27-22-30(26)15-9-3-8-14-28-16-18-29(19-17-28)21-23-10-4-1-5-11-23/h1-2,4-7,10-13,20,22H,3,8-9,14-19,21H2.
What are the key properties of 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one?
3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one has a molecular weight of 416.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 134131151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).