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

C21H24N4O2S — CID 121453126

IUPACN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C21H24N4O2S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(12-9-16)28(3,26)27/h4-13H,14-15H2,1-3H3,(H,22,23,24)/b13-10+
InChIKeyAVJWGIXYWFOLIY-JLHYYAGUSA-N
MW396.52 g/mol
LogP3.18
Rot. Bonds7

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

N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (PubChem CID 121453126) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
PubChem CID121453126
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C21H24N4O2S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(12-9-16)28(3,26)27/h4-13H,14-15H2,1-3H3,(H,22,23,24)/b13-10+
InChIKeyAVJWGIXYWFOLIY-JLHYYAGUSA-N
XLogP3.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (CID 121453126) is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is AVJWGIXYWFOLIY-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-25(2)15-14-22-21-18-6-4-5-7-19(18)23-20(24-21)13-10-16-8-11-17(12-9-16)28(3,26)27/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-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 396.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 121453126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).