7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

C18H21ClN5O2+ — CID 78212656

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C18H21ClN5O2/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-7-3-4-8-13(12)19)17(20-15)23-9-5-6-10-23/h3-4,7-8,14H,5-6,9-11H2,1-2H3/q+1
InChIKeyIGUXMMHUKFSOFZ-UHFFFAOYSA-N
MW374.85 g/mol
LogP1.61
Rot. Bonds2

About 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 78212656) has the molecular formula C18H21ClN5O2+ and a molecular weight of 374.85 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID78212656
Molecular FormulaC18H21ClN5O2+
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCC3)N2Cc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C18H21ClN5O2/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-7-3-4-8-13(12)19)17(20-15)23-9-5-6-10-23/h3-4,7-8,14H,5-6,9-11H2,1-2H3/q+1
InChIKeyIGUXMMHUKFSOFZ-UHFFFAOYSA-N
XLogP1.61
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73452104
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280343
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78379256
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73328934
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
1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78202146

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 78212656) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is CN1C(=O)C2C(=NC(=[N+]3CCCC3)N2Cc2ccccc2Cl)N(C)C1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is IGUXMMHUKFSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN5O2/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-7-3-4-8-13(12)19)17(20-15)23-9-5-6-10-23/h3-4,7-8,14H,5-6,9-11H2,1-2H3/q+1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 374.85 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 78212656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).