3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine

C23H21F4N5O — CID 144543827

IUPAC3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C18H16FNO.C5H5F3N4/c1-3-15-10-13-7-4-6-12(2)17(13)18(21)20(15)16-9-5-8-14(19)11-16;6-5(7,8)2-1-11-4(10)12-3(2)9/h4-11H,3H2,1-2H3;1H,(H4,9,10,11,12)
InChIKeyJTSFCWXKKTWTFI-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.66
Rot. Bonds2

About 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine

3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 144543827) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID144543827
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C18H16FNO.C5H5F3N4/c1-3-15-10-13-7-4-6-12(2)17(13)18(21)20(15)16-9-5-8-14(19)11-16;6-5(7,8)2-1-11-4(10)12-3(2)9/h4-11H,3H2,1-2H3;1H,(H4,9,10,11,12)
InChIKeyJTSFCWXKKTWTFI-UHFFFAOYSA-N
XLogP4.66
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 144514649
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
CID 144543987
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
2,4-diaminopyrimidine-5-carbonitrile;ethane;3-ethyl-2-(3-fluorophenyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 144543812
3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 147726642
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682
ethane;8-fluoro-2-(3-fluorophenyl)-3-methylisoquinolin-1-one
CID 144810862
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
5-chloro-2-ethyl-3-(3-fluorophenyl)-8-methylquinazolin-4-one
CID 145212727
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 162174449

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 144543827) is 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine is CCc1cc2cccc(C)c2c(=O)n1-c1cccc(F)c1.Nc1ncc(C(F)(F)F)c(N)n1.
What is the InChIKey of 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JTSFCWXKKTWTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO.C5H5F3N4/c1-3-15-10-13-7-4-6-12(2)17(13)18(21)20(15)16-9-5-8-14(19)11-16;6-5(7,8)2-1-11-4(10)12-3(2)9/h4-11H,3H2,1-2H3;1H,(H4,9,10,11,12).
What are the key properties of 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine?
3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 459.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144543827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).