2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione

C18H16Cl2N4O2 — CID 175762428

IUPAC2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
SMILESNc1nc(Cl)c(C/C=C/CCCN2C(=O)c3ccccc3C2=O)c(Cl)n1
InChIInChI=1S/C18H16Cl2N4O2/c19-14-13(15(20)23-18(21)22-14)9-3-1-2-6-10-24-16(25)11-7-4-5-8-12(11)17(24)26/h1,3-5,7-8H,2,6,9-10H2,(H2,21,22,23)/b3-1+
InChIKeyCYGDLZJZSBYBKT-HNQUOIGGSA-N
MW391.26 g/mol
LogP3.54
Rot. Bonds6

About 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione

2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione (PubChem CID 175762428) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
PubChem CID175762428
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione
SMILESNc1nc(Cl)c(C/C=C/CCCN2C(=O)c3ccccc3C2=O)c(Cl)n1
InChIInChI=1S/C18H16Cl2N4O2/c19-14-13(15(20)23-18(21)22-14)9-3-1-2-6-10-24-16(25)11-7-4-5-8-12(11)17(24)26/h1,3-5,7-8H,2,6,9-10H2,(H2,21,22,23)/b3-1+
InChIKeyCYGDLZJZSBYBKT-HNQUOIGGSA-N
XLogP3.54
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
CID 102362352
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
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2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione
CID 159433141
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione (CID 175762428) is 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione is Nc1nc(Cl)c(C/C=C/CCCN2C(=O)c3ccccc3C2=O)c(Cl)n1.
What is the InChIKey of 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione?
The InChIKey is CYGDLZJZSBYBKT-HNQUOIGGSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-14-13(15(20)23-18(21)22-14)9-3-1-2-6-10-24-16(25)11-7-4-5-8-12(11)17(24)26/h1,3-5,7-8H,2,6,9-10H2,(H2,21,22,23)/b3-1+.
What are the key properties of 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione?
2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione has a molecular weight of 391.26 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(2-amino-4,6-dichloropyrimidin-5-yl)hex-4-enyl]isoindole-1,3-dione is sourced from PubChem (CID 175762428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).