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

C26H33ClN4 — CID 69150115

IUPACN'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
SMILESCC(C)(C)c1ccc2nc(C=Cc3ccc(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)
InChIKeyLSITXMMAEPOKRM-UHFFFAOYSA-N
MW437.03 g/mol
LogP6.68
Rot. Bonds9

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

N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine (PubChem CID 69150115) has the molecular formula C26H33ClN4 and a molecular weight of 437.03 g/mol. Its IUPAC name is N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
PubChem CID69150115
Molecular FormulaC26H33ClN4
Molecular Weight437.03 g/mol
Exact Mass436.24
IUPAC NameN'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
SMILESCC(C)(C)c1ccc2nc(C=Cc3ccc(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)
InChIKeyLSITXMMAEPOKRM-UHFFFAOYSA-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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Related Compounds

N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
CID 69149885
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
CID 69150434
2-[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
CID 69022104
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 118736578
N'-[7-chloro-2-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121402528
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736489
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
2-[3-[[2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]amino]propyl]guanidine
CID 22667933
tert-butyl N-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]amino]ethyl]carbamate
CID 118736573

Frequently Asked Questions

What is the IUPAC name of N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine (CID 69150115) is N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine is CC(C)(C)c1ccc2nc(C=Cc3ccc(Cl)cc3)nc(NCCCCCCN)c2c1.
What is the InChIKey of N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
The InChIKey is LSITXMMAEPOKRM-UHFFFAOYSA-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).
What are the key properties of N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine?
N'-[6-tert-butyl-2-[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-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 69150115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).