3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile

C23H23N7O — CID 142525336

IUPAC3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1ccccc1.N#Cc1c(N)nc(N)nc1N
InChIInChI=1S/C18H17NO.C5H6N6/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16;6-1-2-3(7)10-5(9)11-4(2)8/h4-12H,3H2,1-2H3;(H6,7,8,9,10,11)
InChIKeyFNEPPIJTWPTUCH-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.96
Rot. Bonds2

About 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile

3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile (PubChem CID 142525336) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
PubChem CID142525336
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
SMILESCCc1cc2cccc(C)c2c(=O)n1-c1ccccc1.N#Cc1c(N)nc(N)nc1N
InChIInChI=1S/C18H17NO.C5H6N6/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16;6-1-2-3(7)10-5(9)11-4(2)8/h4-12H,3H2,1-2H3;(H6,7,8,9,10,11)
InChIKeyFNEPPIJTWPTUCH-UHFFFAOYSA-N
XLogP2.96
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-2-ethyl-3-phenylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 144852752
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525327
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
3-ethyl-2-(3-fluorophenyl)-8-methylisoquinolin-1-one;5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 144543827
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
2,4-diamino-6-[[3-(3,5-difluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-propylamino]pyrimidine-5-carbonitrile
CID 90237260
2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
CID 90250815
2,4-diamino-6-[(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-ethylamino]pyrimidine-5-carbonitrile
CID 90236765
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The IUPAC name of 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile (CID 142525336) is 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The canonical SMILES for 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile is CCc1cc2cccc(C)c2c(=O)n1-c1ccccc1.N#Cc1c(N)nc(N)nc1N.
What is the InChIKey of 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The InChIKey is FNEPPIJTWPTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO.C5H6N6/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16;6-1-2-3(7)10-5(9)11-4(2)8/h4-12H,3H2,1-2H3;(H6,7,8,9,10,11).
What are the key properties of 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile?
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile has a molecular weight of 413.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile is sourced from PubChem (CID 142525336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).