N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C21H23ClN4S — CID 121453067

IUPACN-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H23ClN4S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+
InChIKeyQBPZRWJZBORVNU-IZZDOVSWSA-N
MW398.96 g/mol
LogP5.15
Rot. Bonds7

About N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 121453067) has the molecular formula C21H23ClN4S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID121453067
Molecular FormulaC21H23ClN4S
Molecular Weight398.96 g/mol
Exact Mass398.13
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H23ClN4S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+
InChIKeyQBPZRWJZBORVNU-IZZDOVSWSA-N
XLogP5.15
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
N(1),N(1)-Dimethyl-N(2)-(2-phenyl-4-quinazolinyl)-1,2-ethanediamine
CID 454716
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084393
N-(6-aminohexyl)-6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084394
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-7-methylquinazolin-4-amine
CID 21100436
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-8-methylquinazolin-4-amine
CID 21100438
3-[6-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)hexyl]guanidine
CID 22667942
6-[(4-Chloroanilino)methyl]quinazoline-2,4-diamine
CID 317602

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 121453067) is N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QBPZRWJZBORVNU-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H23ClN4S/c1-26(2)13-12-23-21-18-14-16(22)7-10-19(18)24-20(25-21)11-6-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)/b11-6+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 398.96 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 121453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).