2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

C27H24N8O2 — CID 144543990

IUPAC2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C22H19N3O2.C5H5N5/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyQHNMNWWLFYCLEV-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.53
Rot. Bonds4

About 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 144543990) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
PubChem CID144543990
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N
InChIInChI=1S/C22H19N3O2.C5H5N5/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10)
InChIKeyQHNMNWWLFYCLEV-UHFFFAOYSA-N
XLogP3.53
TPSA158.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(5-methyl-3-pyridinyl)isoquinolin-1-one
CID 144543987
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
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;2-ethyl-5-(4-methylphenyl)-3-phenylquinazolin-4-one
CID 144954835
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 144514649
3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 71283716
2,4-diaminopyrimidine-5-carbonitrile;2-ethyl-5-(4-methoxypyrimidin-2-yl)-3-phenylquinazolin-4-one
CID 144954589
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (CID 144543990) is 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is CCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.N#Cc1cnc(N)nc1N.
What is the InChIKey of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is QHNMNWWLFYCLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C5H5N5/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;6-1-3-2-9-5(8)10-4(3)7/h4-14H,3H2,1-2H3;2H,(H4,7,8,9,10).
What are the key properties of 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 492.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).