N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

C23H31N5S — CID 58797160

IUPACN',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCSc1ccccc1CN(C)Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C23H31N5S/c1-27(2)15-9-14-24-23-19-11-6-7-12-20(19)25-22(26-23)17-28(3)16-18-10-5-8-13-21(18)29-4/h5-8,10-13H,9,14-17H2,1-4H3,(H,24,25,26)
InChIKeyDKJFJYIHPCGRSV-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.35
Rot. Bonds10

About N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 58797160) has the molecular formula C23H31N5S and a molecular weight of 409.60 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID58797160
Molecular FormulaC23H31N5S
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC NameN',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCSc1ccccc1CN(C)Cc1nc(NCCCN(C)C)c2ccccc2n1
InChIInChI=1S/C23H31N5S/c1-27(2)15-9-14-24-23-19-11-6-7-12-20(19)25-22(26-23)17-28(3)16-18-10-5-8-13-21(18)29-4/h5-8,10-13H,9,14-17H2,1-4H3,(H,24,25,26)
InChIKeyDKJFJYIHPCGRSV-UHFFFAOYSA-N
XLogP4.35
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.35
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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Related Compounds

2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797369
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
CID 89386434
CID 89386434
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396654
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 58797005
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 58797160) is N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is CSc1ccccc1CN(C)Cc1nc(NCCCN(C)C)c2ccccc2n1.
What is the InChIKey of N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is DKJFJYIHPCGRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S/c1-27(2)15-9-14-24-23-19-11-6-7-12-20(19)25-22(26-23)17-28(3)16-18-10-5-8-13-21(18)29-4/h5-8,10-13H,9,14-17H2,1-4H3,(H,24,25,26).
What are the key properties of N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 409.60 g/mol, XLogP of 4.35, 10 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-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 58797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).