3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane

C21H25ClN6O — CID 144752622

IUPAC3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;
InChIKeyVCGQNYUIMIEEBV-FYEZMLSJSA-N
MW412.93 g/mol
LogP4.39
Rot. Bonds5

About 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane (PubChem CID 144752622) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
PubChem CID144752622
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
SMILESCC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;
InChIKeyVCGQNYUIMIEEBV-FYEZMLSJSA-N
XLogP4.39
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The IUPAC name of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane (CID 144752622) is 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane.
What is the SMILES notation for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The canonical SMILES for 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane is CC.[H]/N=C(\C)c1c(N)ncnc1NCc1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
The InChIKey is VCGQNYUIMIEEBV-FYEZMLSJSA-N. The full InChI is InChI=1S/C19H19ClN6O.C2H6/c1-10(21)15-17(22)24-9-25-18(15)23-8-13-7-11-3-2-4-14(20)16(11)19(27)26(13)12-5-6-12;1-2/h2-4,7,9,12,21H,5-6,8H2,1H3,(H3,22,23,24,25);1-2H3/b21-10+;.
What are the key properties of 3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane?
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane has a molecular weight of 412.93 g/mol, XLogP of 4.39, 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-chloro-2-cyclopropylisoquinolin-1-one;ethane is sourced from PubChem (CID 144752622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).