1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione

C21H28ClN6O3+ — CID 73327963

IUPAC1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC(NCCCN1CCOCC1)=[N+]2C
InChIInChI=1S/C21H27ClN6O3/c1-25-17-18(24-20(25)23-8-5-9-27-10-12-31-13-11-27)26(2)21(30)28(19(17)29)14-15-6-3-4-7-16(15)22/h3-4,6-7,17H,5,8-14H2,1-2H3/p+1
InChIKeyVFSVGTIUOXBIJV-UHFFFAOYSA-O
MW447.95 g/mol
LogP0.82
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione

1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 73327963) has the molecular formula C21H28ClN6O3+ and a molecular weight of 447.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione
PubChem CID73327963
Molecular FormulaC21H28ClN6O3+
Molecular Weight447.95 g/mol
Exact Mass447.19
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC(NCCCN1CCOCC1)=[N+]2C
InChIInChI=1S/C21H27ClN6O3/c1-25-17-18(24-20(25)23-8-5-9-27-10-12-31-13-11-27)26(2)21(30)28(19(17)29)14-15-6-3-4-7-16(15)22/h3-4,6-7,17H,5,8-14H2,1-2H3/p+1
InChIKeyVFSVGTIUOXBIJV-UHFFFAOYSA-O
XLogP0.82
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 91823037
7-[(2-chlorophenyl)methyl]-1,3,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280151
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281235
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
2-[3-[(2-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 15994320
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479
(2S)-1-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 92696544
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(3-morpholin-4-ylpropyl)acetamide
CID 100563046
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756327

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione (CID 73327963) is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione is CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC(NCCCN1CCOCC1)=[N+]2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is VFSVGTIUOXBIJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN6O3/c1-25-17-18(24-20(25)23-8-5-9-27-10-12-31-13-11-27)26(2)21(30)28(19(17)29)14-15-6-3-4-7-16(15)22/h3-4,6-7,17H,5,8-14H2,1-2H3/p+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione?
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 447.95 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).