2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione

C28H29N5O3 — CID 108759645

IUPAC2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29N5O3/c1-19(2)16-24(33-26(34)21-10-6-7-11-22(21)27(33)35)28(36)32-14-12-31(13-15-32)25-17-23(29-18-30-25)20-8-4-3-5-9-20/h3-11,17-19,24H,12-16H2,1-2H3
InChIKeyGVLPLWACVMXIPD-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.50
Rot. Bonds6

About 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione

2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione (PubChem CID 108759645) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
PubChem CID108759645
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29N5O3/c1-19(2)16-24(33-26(34)21-10-6-7-11-22(21)27(33)35)28(36)32-14-12-31(13-15-32)25-17-23(29-18-30-25)20-8-4-3-5-9-20/h3-11,17-19,24H,12-16H2,1-2H3
InChIKeyGVLPLWACVMXIPD-UHFFFAOYSA-N
XLogP3.50
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.50
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

2-[4-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 108765059
(2R)-2-hydroxy-1-[4-[6-(2-hydroxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 135547516
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
1-[4-[6-(2-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68680225
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759625
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
2-[1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 56724575
2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 72591163
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
2-(2-methoxy-4-methylphenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516685
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione (CID 108759645) is 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione is CC(C)CC(C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
The InChIKey is GVLPLWACVMXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19(2)16-24(33-26(34)21-10-6-7-11-22(21)27(33)35)28(36)32-14-12-31(13-15-32)25-17-23(29-18-30-25)20-8-4-3-5-9-20/h3-11,17-19,24H,12-16H2,1-2H3.
What are the key properties of 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione?
2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione has a molecular weight of 483.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]pentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108759645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).