2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C23H27N5O3 — CID 108755320

IUPAC2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C23H27N5O3/c1-17-15-20(25-16-24-17)26-11-13-27(14-12-26)21(29)9-3-2-6-10-28-22(30)18-7-4-5-8-19(18)23(28)31/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3
InChIKeyYSMHCURCMIECDB-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.29
Rot. Bonds7

About 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 108755320) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID108755320
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C23H27N5O3/c1-17-15-20(25-16-24-17)26-11-13-27(14-12-26)21(29)9-3-2-6-10-28-22(30)18-7-4-5-8-19(18)23(28)31/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3
InChIKeyYSMHCURCMIECDB-UHFFFAOYSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108759810
2-[4-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110422399
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122334965
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 108755320) is 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is Cc1cc(N2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)ncn1.
What is the InChIKey of 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is YSMHCURCMIECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17-15-20(25-16-24-17)26-11-13-27(14-12-26)21(29)9-3-2-6-10-28-22(30)18-7-4-5-8-19(18)23(28)31/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3.
What are the key properties of 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 108755320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).