N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C24H28ClN5O2 — CID 162644242

IUPACN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12)C(C)C
InChIInChI=1S/C24H28ClN5O2/c1-16(2)29(17(3)4)14-13-26-24-21-15-19(25)8-11-22(21)27-23(28-24)12-7-18-5-9-20(10-6-18)30(31)32/h5-12,15-17H,13-14H2,1-4H3,(H,26,27,28)/b12-7+
InChIKeyWIOTUMURLYOEBP-KPKJPENVSA-N
MW453.97 g/mol
LogP5.89
Rot. Bonds9

About N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 162644242) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID162644242
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12)C(C)C
InChIInChI=1S/C24H28ClN5O2/c1-16(2)29(17(3)4)14-13-26-24-21-15-19(25)8-11-22(21)27-23(28-24)12-7-18-5-9-20(10-6-18)30(31)32/h5-12,15-17H,13-14H2,1-4H3,(H,26,27,28)/b12-7+
InChIKeyWIOTUMURLYOEBP-KPKJPENVSA-N
XLogP5.89
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.89
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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Related Compounds

N-[2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162674962
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 162656938
N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453167
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
(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-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162650647
N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043341
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
CID 69150115

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 162644242) is N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12)C(C)C.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is WIOTUMURLYOEBP-KPKJPENVSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-16(2)29(17(3)4)14-13-26-24-21-15-19(25)8-11-22(21)27-23(28-24)12-7-18-5-9-20(10-6-18)30(31)32/h5-12,15-17H,13-14H2,1-4H3,(H,26,27,28)/b12-7+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 453.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 162644242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).