3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one

C27H34N4O2 — CID 132547278

IUPAC3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C27H34N4O2/c1-2-33-26-14-8-7-13-25(26)30-19-17-29(18-20-30)15-9-4-10-16-31-22-28-24(21-27(31)32)23-11-5-3-6-12-23/h3,5-8,11-14,21-22H,2,4,9-10,15-20H2,1H3
InChIKeyDLXNDWPBEFAPHF-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.30
Rot. Bonds10

About 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one

3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one (PubChem CID 132547278) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
PubChem CID132547278
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C27H34N4O2/c1-2-33-26-14-8-7-13-25(26)30-19-17-29(18-20-30)15-9-4-10-16-31-22-28-24(21-27(31)32)23-11-5-3-6-12-23/h3,5-8,11-14,21-22H,2,4,9-10,15-20H2,1H3
InChIKeyDLXNDWPBEFAPHF-UHFFFAOYSA-N
XLogP4.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one (CID 132547278) is 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one is CCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1.
What is the InChIKey of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
The InChIKey is DLXNDWPBEFAPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-33-26-14-8-7-13-25(26)30-19-17-29(18-20-30)15-9-4-10-16-31-22-28-24(21-27(31)32)23-11-5-3-6-12-23/h3,5-8,11-14,21-22H,2,4,9-10,15-20H2,1H3.
What are the key properties of 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one?
3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-ethoxyphenyl)piperazin-1-yl]pentyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 132547278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).