2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one

C23H18F4N6O — CID 144514649

IUPAC2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
SMILESCCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C18H13F4NO.C5H5N5/c1-2-13-9-11-5-3-8-15(18(20,21)22)16(11)17(24)23(13)14-7-4-6-12(19)10-14;6-1-3-2-9-5(8)10-4(3)7/h3-10H,2H2,1H3;2H,(H4,7,8,9,10)
InChIKeyOSYVEYYCPSSTLR-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.22
Rot. Bonds2

About 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 144514649) has the molecular formula C23H18F4N6O and a molecular weight of 470.43 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID144514649
Molecular FormulaC23H18F4N6O
Molecular Weight470.43 g/mol
Exact Mass470.15
IUPAC Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
SMILESCCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C18H13F4NO.C5H5N5/c1-2-13-9-11-5-3-8-15(18(20,21)22)16(11)17(24)23(13)14-7-4-6-12(19)10-14;6-1-3-2-9-5(8)10-4(3)7/h3-10H,2H2,1H3;2H,(H4,7,8,9,10)
InChIKeyOSYVEYYCPSSTLR-UHFFFAOYSA-N
XLogP4.22
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 144543827
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
CID 144543987
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
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methylphenyl)-3-phenylquinazolin-4-one
CID 144954835
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
2-amino-4-[1-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one (CID 144514649) is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one is CCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.N#Cc1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is OSYVEYYCPSSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO.C5H5N5/c1-2-13-9-11-5-3-8-15(18(20,21)22)16(11)17(24)23(13)14-7-4-6-12(19)10-14;6-1-3-2-9-5(8)10-4(3)7/h3-10H,2H2,1H3;2H,(H4,7,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one?
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 470.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 144514649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).