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

C25H29ClN4O — CID 134131147

IUPAC3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClN4O/c26-22-10-7-11-23(18-22)29-16-14-28(15-17-29)12-5-2-6-13-30-20-27-24(19-25(30)31)21-8-3-1-4-9-21/h1,3-4,7-11,18-20H,2,5-6,12-17H2
InChIKeyGLRJTGHEAQPOOQ-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.56
Rot. Bonds8

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

3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one (PubChem CID 134131147) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
PubChem CID134131147
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClN4O/c26-22-10-7-11-23(18-22)29-16-14-28(15-17-29)12-5-2-6-13-30-20-27-24(19-25(30)31)21-8-3-1-4-9-21/h1,3-4,7-11,18-20H,2,5-6,12-17H2
InChIKeyGLRJTGHEAQPOOQ-UHFFFAOYSA-N
XLogP4.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.56
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-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one (CID 134131147) is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one is O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The InChIKey is GLRJTGHEAQPOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c26-22-10-7-11-23(18-22)29-16-14-28(15-17-29)12-5-2-6-13-30-20-27-24(19-25(30)31)21-8-3-1-4-9-21/h1,3-4,7-11,18-20H,2,5-6,12-17H2.
What are the key properties of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one has a molecular weight of 436.99 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 134131147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).