N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine

C26H33ClN4 — CID 21100434

IUPACN'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
SMILESCC(C)(C)c1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c2c1
InChIInChI=1S/C26H33ClN4/c1-26(2,3)20-11-14-23-22(18-20)25(29-17-7-5-4-6-16-28)31-24(30-23)15-10-19-8-12-21(27)13-9-19/h8-15,18H,4-7,16-17,28H2,1-3H3,(H,29,30,31)/b15-10+
InChIKeyLSITXMMAEPOKRM-XNTDXEJSSA-N
MW437.03 g/mol
LogP6.68
Rot. Bonds9

About N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine

N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine (PubChem CID 21100434) has the molecular formula C26H33ClN4 and a molecular weight of 437.03 g/mol. Its IUPAC name is N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
PubChem CID21100434
Molecular FormulaC26H33ClN4
Molecular Weight437.03 g/mol
Exact Mass436.24
IUPAC NameN'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
SMILESCC(C)(C)c1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c2c1
InChIInChI=1S/C26H33ClN4/c1-26(2,3)20-11-14-23-22(18-20)25(29-17-7-5-4-6-16-28)31-24(30-23)15-10-19-8-12-21(27)13-9-19/h8-15,18H,4-7,16-17,28H2,1-3H3,(H,29,30,31)/b15-10+
InChIKeyLSITXMMAEPOKRM-XNTDXEJSSA-N
XLogP6.68
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine (CID 21100434) is N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine is CC(C)(C)c1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c2c1.
What is the InChIKey of N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The InChIKey is LSITXMMAEPOKRM-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H33ClN4/c1-26(2,3)20-11-14-23-22(18-20)25(29-17-7-5-4-6-16-28)31-24(30-23)15-10-19-8-12-21(27)13-9-19/h8-15,18H,4-7,16-17,28H2,1-3H3,(H,29,30,31)/b15-10+.
What are the key properties of N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine has a molecular weight of 437.03 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 21100434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).