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

C20H31N5S — CID 58797369

IUPACN',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN(C)C2CCSCC2)nc2ccccc12
InChIInChI=1S/C20H31N5S/c1-24(2)12-6-11-21-20-17-7-4-5-8-18(17)22-19(23-20)15-25(3)16-9-13-26-14-10-16/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,21,22,23)
InChIKeyXYJGFGPAVOYRCG-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.32
Rot. Bonds8

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

N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 58797369) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID58797369
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC NameN',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN(C)C2CCSCC2)nc2ccccc12
InChIInChI=1S/C20H31N5S/c1-24(2)12-6-11-21-20-17-7-4-5-8-18(17)22-19(23-20)15-25(3)16-9-13-26-14-10-16/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,21,22,23)
InChIKeyXYJGFGPAVOYRCG-UHFFFAOYSA-N
XLogP3.32
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.32
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

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797160
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
CID 89386434
CID 89386434

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 58797369) is N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(CN(C)C2CCSCC2)nc2ccccc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is XYJGFGPAVOYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-24(2)12-6-11-21-20-17-7-4-5-8-18(17)22-19(23-20)15-25(3)16-9-13-26-14-10-16/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,21,22,23).
What are the key properties of N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 373.57 g/mol, XLogP of 3.32, 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-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 58797369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).