6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

C22H20Cl2N5O3+ — CID 74776451

IUPAC6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CCN3c2cccc(OCc3c(Cl)cccc3Cl)c2)N(C)C1=O
InChIInChI=1S/C22H20Cl2N5O3/c1-26-19-18(20(30)27(2)22(26)31)29-10-9-28(21(29)25-19)13-5-3-6-14(11-13)32-12-15-16(23)7-4-8-17(15)24/h3-8,11,18H,9-10,12H2,1-2H3/q+1
InChIKeyVHDGWDMQWKHMJF-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.07
Rot. Bonds4

About 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 74776451) has the molecular formula C22H20Cl2N5O3+ and a molecular weight of 473.34 g/mol. Its IUPAC name is 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID74776451
Molecular FormulaC22H20Cl2N5O3+
Molecular Weight473.34 g/mol
Exact Mass472.09
IUPAC Name6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CCN3c2cccc(OCc3c(Cl)cccc3Cl)c2)N(C)C1=O
InChIInChI=1S/C22H20Cl2N5O3/c1-26-19-18(20(30)27(2)22(26)31)29-10-9-28(21(29)25-19)13-5-3-6-14(11-13)32-12-15-16(23)7-4-8-17(15)24/h3-8,11,18H,9-10,12H2,1-2H3/q+1
InChIKeyVHDGWDMQWKHMJF-UHFFFAOYSA-N
XLogP3.07
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
2-[9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetamide
CID 167999303
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74563226
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282319
5-[[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904892
3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998843
9-(2-methoxyphenyl)-1-methyl-3-(2-methylprop-2-enyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999213
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999612

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 74776451) is 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is CN1C(=O)C2C(=NC3=[N+]2CCN3c2cccc(OCc3c(Cl)cccc3Cl)c2)N(C)C1=O.
What is the InChIKey of 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is VHDGWDMQWKHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N5O3/c1-26-19-18(20(30)27(2)22(26)31)29-10-9-28(21(29)25-19)13-5-3-6-14(11-13)32-12-15-16(23)7-4-8-17(15)24/h3-8,11,18H,9-10,12H2,1-2H3/q+1.
What are the key properties of 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 473.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 74776451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).