8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one

C17H19N5O — CID 123586103

IUPAC8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one
SMILESCCc1c(-c2cnc(N)nc2)cc2ccn(CC)c(=O)c2c1N
InChIInChI=1S/C17H19N5O/c1-3-12-13(11-8-20-17(19)21-9-11)7-10-5-6-22(4-2)16(23)14(10)15(12)18/h5-9H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyNVAZKLVHCNVFNC-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.21
Rot. Bonds3

About 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one

8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one (PubChem CID 123586103) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one.

Molecular Properties

Compound Name8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one
PubChem CID123586103
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one
SMILESCCc1c(-c2cnc(N)nc2)cc2ccn(CC)c(=O)c2c1N
InChIInChI=1S/C17H19N5O/c1-3-12-13(11-8-20-17(19)21-9-11)7-10-5-6-22(4-2)16(23)14(10)15(12)18/h5-9H,3-4,18H2,1-2H3,(H2,19,20,21)
InChIKeyNVAZKLVHCNVFNC-UHFFFAOYSA-N
XLogP2.21
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2-propyl-2,7-naphthyridin-1-one
CID 58166769
6-(2-aminopyrimidin-5-yl)-2-(2-hydroxyethyl)-8-[(1-hydroxy-2-methylpropan-2-yl)amino]-2,7-naphthyridin-1-one
CID 58167419
3-amino-1-ethyl-4-(4-methoxyphenyl)pyridin-2-one
CID 139946733
3-amino-5-ethyl-1-(2,2,2-trifluoroethyl)pyrrolo[3,2-c]pyridin-4-one
CID 171437377
6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
CID 169118804
5-[6-amino-3-(1-ethylindol-5-yl)pyrazin-2-yl]-1H-pyrimidin-6-one
CID 137423652
6-(2-aminopyrimidin-5-yl)-8-(3-methoxyanilino)-2-(3-methoxypropyl)-2,7-naphthyridin-1-one
CID 66888226
6-(2-aminopyrimidin-5-yl)-8-(3-methylanilino)-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
CID 58094188
6-(2-aminopyrimidin-5-yl)-2-[2-(dimethylamino)ethyl]-8-(3-methoxyanilino)-2,7-naphthyridin-1-one
CID 58093997
6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one
CID 58167409
2-[6-(2-aminopyrimidin-5-yl)-8-[[3-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,7-naphthyridin-2-yl]acetamide
CID 58167206
8-bromo-2-ethyl-7-hydroxyisoquinolin-1-one
CID 82379584

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one?
The IUPAC name of 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one (CID 123586103) is 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one.
What is the SMILES notation for 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one?
The canonical SMILES for 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one is CCc1c(-c2cnc(N)nc2)cc2ccn(CC)c(=O)c2c1N.
What is the InChIKey of 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one?
The InChIKey is NVAZKLVHCNVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-3-12-13(11-8-20-17(19)21-9-11)7-10-5-6-22(4-2)16(23)14(10)15(12)18/h5-9H,3-4,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one?
8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one has a molecular weight of 309.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-(2-aminopyrimidin-5-yl)-2,7-diethylisoquinolin-1-one is sourced from PubChem (CID 123586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).