3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione

C12H12F3N3O2 — CID 117262969

IUPAC3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(CCN)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-17-9-6-7(12(13,14)15)2-3-8(9)10(19)18(5-4-16)11(17)20/h2-3,6H,4-5,16H2,1H3
InChIKeyONSQNJKJIHOQNQ-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.68
Rot. Bonds2

About 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione

3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione (PubChem CID 117262969) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione
PubChem CID117262969
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(CCN)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O2/c1-17-9-6-7(12(13,14)15)2-3-8(9)10(19)18(5-4-16)11(17)20/h2-3,6H,4-5,16H2,1H3
InChIKeyONSQNJKJIHOQNQ-UHFFFAOYSA-N
XLogP0.68
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminoethyl)-1-methylquinazoline-2,4-dione;hydrochloride
CID 75485502
ethane;9-methyl-2,7-bis(trifluoromethyl)carbazole
CID 142508322
[1-methyl-6-(trifluoromethyl)indol-3-yl]methanamine
CID 105485238
1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione
CID 117262897
3-(1-aminoethyl)-1-methyl-6-(trifluoromethyl)quinazoline-2,4-dione
CID 117262584
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
2,7-bis(trifluoromethyl)carbazol-9-amine
CID 139575648
4-(5-chloro-2-hydroxyphenyl)-3-ethoxy-1-methyl-7-(trifluoromethyl)quinolin-2-one
CID 158682860
3-(aminomethyl)-1-methyl-8-(trifluoromethyl)quinazoline-2,4-dione
CID 117263247
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
2-chloro-3-[2-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264403
8-amino-7-hydroxy-5-methyl-2-(trifluoromethyl)phenanthridin-6-one
CID 154541533

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione?
The IUPAC name of 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione (CID 117262969) is 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione?
The canonical SMILES for 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione is Cn1c(=O)n(CCN)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione?
The InChIKey is ONSQNJKJIHOQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-17-9-6-7(12(13,14)15)2-3-8(9)10(19)18(5-4-16)11(17)20/h2-3,6H,4-5,16H2,1H3.
What are the key properties of 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione?
3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione has a molecular weight of 287.24 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione is sourced from PubChem (CID 117262969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).