N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C20H20ClIN4 — CID 118736489

IUPACN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(I)cc12
InChIInChI=1S/C20H20ClIN4/c1-26(2)12-11-23-20-17-13-16(22)8-9-18(17)24-19(25-20)10-5-14-3-6-15(21)7-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)/b10-5+
InChIKeyBYCRZDAWDHMBHV-BJMVGYQFSA-N
MW478.77 g/mol
LogP5.03
Rot. Bonds6

About N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 118736489) has the molecular formula C20H20ClIN4 and a molecular weight of 478.77 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID118736489
Molecular FormulaC20H20ClIN4
Molecular Weight478.77 g/mol
Exact Mass478.04
IUPAC NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(I)cc12
InChIInChI=1S/C20H20ClIN4/c1-26(2)12-11-23-20-17-13-16(22)8-9-18(17)24-19(25-20)10-5-14-3-6-15(21)7-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)/b10-5+
InChIKeyBYCRZDAWDHMBHV-BJMVGYQFSA-N
XLogP5.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453167
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-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 90647151
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
CID 69150115
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162644242
N',N'-dimethyl-N-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N',N'-dimethyl-N-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine;N-methyl-N'-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N-methyl-N'-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine;N'-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N'-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 158417523
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 118736578
N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402520
2-[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
CID 69022104

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 118736489) is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(I)cc12.
What is the InChIKey of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BYCRZDAWDHMBHV-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H20ClIN4/c1-26(2)12-11-23-20-17-13-16(22)8-9-18(17)24-19(25-20)10-5-14-3-6-15(21)7-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)/b10-5+.
What are the key properties of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 478.77 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118736489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).