2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

C20H19F3N4O4 — CID 166362879

IUPAC2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc(N)c2ccccc2n1)Cc1cccc2c1OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2.C2HF3O2/c1-22(9-12-5-4-8-15-17(12)24-11-23-15)10-16-20-14-7-3-2-6-13(14)18(19)21-16;3-2(4,5)1(6)7/h2-8H,9-11H2,1H3,(H2,19,20,21);(H,6,7)
InChIKeySONSQUUOSYICAT-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.21
Rot. Bonds4

About 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 166362879) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID166362879
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc(N)c2ccccc2n1)Cc1cccc2c1OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2.C2HF3O2/c1-22(9-12-5-4-8-15-17(12)24-11-23-15)10-16-20-14-7-3-2-6-13(14)18(19)21-16;3-2(4,5)1(6)7/h2-8H,9-11H2,1H3,(H2,19,20,21);(H,6,7)
InChIKeySONSQUUOSYICAT-UHFFFAOYSA-N
XLogP3.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245
(4-aminoquinazolin-2-yl)methyl 2-methyl-2-phenylpropanoate
CID 9451851
2-[[methyl(piperidin-4-yl)amino]methyl]quinazolin-4-amine
CID 43607087
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
CID 26358926
methyl 3-[(4-aminoquinazolin-2-yl)methyl-ethylamino]propanoate
CID 62028118
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(4-aminoquinazolin-2-yl)methyl 2,6-dimethoxybenzoate
CID 9451142
N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 166362879) is 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is CN(Cc1nc(N)c2ccccc2n1)Cc1cccc2c1OCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SONSQUUOSYICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.C2HF3O2/c1-22(9-12-5-4-8-15-17(12)24-11-23-15)10-16-20-14-7-3-2-6-13(14)18(19)21-16;3-2(4,5)1(6)7/h2-8H,9-11H2,1H3,(H2,19,20,21);(H,6,7).
What are the key properties of 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166362879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).