2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione

C26H25ClN6O4 — CID 19023434

IUPAC2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C26H25ClN6O4/c27-20-8-6-18(7-9-20)19-16-28-26(29-17-19)31-14-12-30(13-15-31)10-1-2-11-32-24(34)21-4-3-5-22(33(36)37)23(21)25(32)35/h3-9,16-17H,1-2,10-15H2
InChIKeyFZYNIDXUIBBZPD-UHFFFAOYSA-N
MW520.98 g/mol
LogP3.90
Rot. Bonds8

About 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione

2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione (PubChem CID 19023434) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione
PubChem CID19023434
Molecular FormulaC26H25ClN6O4
Molecular Weight520.98 g/mol
Exact Mass520.16
IUPAC Name2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C26H25ClN6O4/c27-20-8-6-18(7-9-20)19-16-28-26(29-17-19)31-14-12-30(13-15-31)10-1-2-11-32-24(34)21-4-3-5-22(33(36)37)23(21)25(32)35/h3-9,16-17H,1-2,10-15H2
InChIKeyFZYNIDXUIBBZPD-UHFFFAOYSA-N
XLogP3.90
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione (CID 19023434) is 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCN1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione?
The InChIKey is FZYNIDXUIBBZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c27-20-8-6-18(7-9-20)19-16-28-26(29-17-19)31-14-12-30(13-15-31)10-1-2-11-32-24(34)21-4-3-5-22(33(36)37)23(21)25(32)35/h3-9,16-17H,1-2,10-15H2.
What are the key properties of 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione?
2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione has a molecular weight of 520.98 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 19023434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).