6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine

C23H24ClN5O2 — CID 162661709

IUPAC6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(NCCN3CCCCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H24ClN5O2/c24-18-7-10-21-20(16-18)23(25-12-15-28-13-2-1-3-14-28)27-22(26-21)11-6-17-4-8-19(9-5-17)29(30)31/h4-11,16H,1-3,12-15H2,(H,25,26,27)/b11-6+
InChIKeyPPSBBIUJXBCPJK-IZZDOVSWSA-N
MW437.93 g/mol
LogP5.26
Rot. Bonds7

About 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine

6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine (PubChem CID 162661709) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
PubChem CID162661709
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(NCCN3CCCCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H24ClN5O2/c24-18-7-10-21-20(16-18)23(25-12-15-28-13-2-1-3-14-28)27-22(26-21)11-6-17-4-8-19(9-5-17)29(30)31/h4-11,16H,1-3,12-15H2,(H,25,26,27)/b11-6+
InChIKeyPPSBBIUJXBCPJK-IZZDOVSWSA-N
XLogP5.26
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine?
The IUPAC name of 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine (CID 162661709) is 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine is O=[N+]([O-])c1ccc(/C=C/c2nc(NCCN3CCCCC3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine?
The InChIKey is PPSBBIUJXBCPJK-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c24-18-7-10-21-20(16-18)23(25-12-15-28-13-2-1-3-14-28)27-22(26-21)11-6-17-4-8-19(9-5-17)29(30)31/h4-11,16H,1-3,12-15H2,(H,25,26,27)/b11-6+.
What are the key properties of 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine?
6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine has a molecular weight of 437.93 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]-N-(2-piperidin-1-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 162661709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).