3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C22H21N5O2 — CID 58008898

IUPAC3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3[nH]c(=O)ncc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H21N5O2/c1-13-7-6-8-15-11-18(14(2)25-20-17(23)12-24-22(29)26-20)27(21(28)19(13)15)16-9-4-3-5-10-16/h3-12,14H,23H2,1-2H3,(H2,24,25,26,29)
InChIKeyBRHIZWRBMMHJEG-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.14
Rot. Bonds4

About 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008898) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID58008898
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3[nH]c(=O)ncc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H21N5O2/c1-13-7-6-8-15-11-18(14(2)25-20-17(23)12-24-22(29)26-20)27(21(28)19(13)15)16-9-4-3-5-10-16/h3-12,14H,23H2,1-2H3,(H2,24,25,26,29)
InChIKeyBRHIZWRBMMHJEG-UHFFFAOYSA-N
XLogP3.14
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 122667513
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
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008898) is 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(C(C)Nc3[nH]c(=O)ncc3N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is BRHIZWRBMMHJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13-7-6-8-15-11-18(14(2)25-20-17(23)12-24-22(29)26-20)27(21(28)19(13)15)16-9-4-3-5-10-16/h3-12,14H,23H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 387.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).