2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione

C29H23N5O3 — CID 108759639

IUPAC2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C29H23N5O3/c35-27(21-10-12-22(13-11-21)34-28(36)23-8-4-5-9-24(23)29(34)37)33-16-14-32(15-17-33)26-18-25(30-19-31-26)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2
InChIKeyIOZNHOCXUOPABH-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione

2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (PubChem CID 108759639) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
PubChem CID108759639
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C29H23N5O3/c35-27(21-10-12-22(13-11-21)34-28(36)23-8-4-5-9-24(23)29(34)37)33-16-14-32(15-17-33)26-18-25(30-19-31-26)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2
InChIKeyIOZNHOCXUOPABH-UHFFFAOYSA-N
XLogP3.91
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
5-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 108809049
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(4-ethylphenyl)-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50841152
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (CID 108759639) is 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The InChIKey is IOZNHOCXUOPABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c35-27(21-10-12-22(13-11-21)34-28(36)23-8-4-5-9-24(23)29(34)37)33-16-14-32(15-17-33)26-18-25(30-19-31-26)20-6-2-1-3-7-20/h1-13,18-19H,14-17H2.
What are the key properties of 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione has a molecular weight of 489.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 108759639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).