3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one

C20H24N6O — CID 144620455

IUPAC3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C20H24N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)9-23-19-17(13(4)21)18(22)24-10-25-19/h5-8,10-11,21H,9H2,1-4H3,(H3,22,23,24,25)/b21-13+
InChIKeyJQUZCFQPQXXFSN-FYJGNVAPSA-N
MW364.45 g/mol
LogP3.26
Rot. Bonds5

About 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one (PubChem CID 144620455) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
PubChem CID144620455
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
SMILES[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C20H24N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)9-23-19-17(13(4)21)18(22)24-10-25-19/h5-8,10-11,21H,9H2,1-4H3,(H3,22,23,24,25)/b21-13+
InChIKeyJQUZCFQPQXXFSN-FYJGNVAPSA-N
XLogP3.26
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one with MolForge

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Related Compounds

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
(3E,4Z)-6-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
CID 167020658
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
CID 144752622
3-[[[6-amino-5-(1H-pyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 138659626
3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483679
3-[[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;ethane
CID 144620422
3-[[[6-amino-5-(2-amino-1,3-benzothiazole-6-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 137483661
3-[[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 144620354
4-methyl-6-[[8-methyl-1-oxo-2-(2-propan-2-ylphenyl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138659211
3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
CID 144752556
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one (CID 144620455) is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one is [H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1C(C)C.
What is the InChIKey of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is JQUZCFQPQXXFSN-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)9-23-19-17(13(4)21)18(22)24-10-25-19/h5-8,10-11,21H,9H2,1-4H3,(H3,22,23,24,25)/b21-13+.
What are the key properties of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 364.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 144620455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).