N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

C22H26N4O2S — CID 121453130

IUPACN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C22H26N4O2S/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(13-10-17)29(3,27)28/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+
InChIKeyVIHPXMUIWSPNMV-SDNWHVSQSA-N
MW410.54 g/mol
LogP3.57
Rot. Bonds8

About N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453130) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453130
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIInChI=1S/C22H26N4O2S/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(13-10-17)29(3,27)28/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+
InChIKeyVIHPXMUIWSPNMV-SDNWHVSQSA-N
XLogP3.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121453130) is N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(/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]propane-1,3-diamine?
The InChIKey is VIHPXMUIWSPNMV-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(13-10-17)29(3,27)28/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+.
What are the key properties of N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 410.54 g/mol, XLogP of 3.57, 8 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]propane-1,3-diamine is sourced from PubChem (CID 121453130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).