N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine

C21H24N4S — CID 121453044

IUPACN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C21H24N4S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(26-3)12-9-16/h4-13H,14-15H2,1-3H3,(H,22,23,24)/b13-10+
InChIKeyGZTYTAOGJJGFNK-JLHYYAGUSA-N
MW364.52 g/mol
LogP4.50
Rot. Bonds7

About N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (PubChem CID 121453044) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
PubChem CID121453044
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C21H24N4S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(26-3)12-9-16/h4-13H,14-15H2,1-3H3,(H,22,23,24)/b13-10+
InChIKeyGZTYTAOGJJGFNK-JLHYYAGUSA-N
XLogP4.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (CID 121453044) is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is CSc1ccc(/C=C/c2nc(NCCN(C)C)c3ccccc3n2)cc1.
What is the InChIKey of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is GZTYTAOGJJGFNK-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H24N4S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(26-3)12-9-16/h4-13H,14-15H2,1-3H3,(H,22,23,24)/b13-10+.
What are the key properties of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 364.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 121453044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).