methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate

C23H25F3N4O2 — CID 26358926

IUPACmethyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN(C)Cc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H25F3N4O2/c1-30(14-16-8-3-5-10-18(16)23(24,25)26)15-20-28-19-11-6-4-9-17(19)22(29-20)27-13-7-12-21(31)32-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,27,28,29)
InChIKeyMXXRPVYOTKZKGX-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.65
Rot. Bonds9

About methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate

methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 26358926) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID26358926
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Namemethyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(CN(C)Cc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H25F3N4O2/c1-30(14-16-8-3-5-10-18(16)23(24,25)26)15-20-28-19-11-6-4-9-17(19)22(29-20)27-13-7-12-21(31)32-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,27,28,29)
InChIKeyMXXRPVYOTKZKGX-UHFFFAOYSA-N
XLogP4.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate with MolForge

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Related Compounds

1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
CID 143396648
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797160
methyl 3-[[2-(methylamino)quinazolin-4-yl]amino]propanoate
CID 80797515
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614
4-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]butanoic acid;hydrochloride
CID 20982620
N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396543
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate (CID 26358926) is methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)CCCNc1nc(CN(C)Cc2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is MXXRPVYOTKZKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-30(14-16-8-3-5-10-18(16)23(24,25)26)15-20-28-19-11-6-4-9-17(19)22(29-20)27-13-7-12-21(31)32-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate?
methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 446.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 26358926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).