7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

C22H28Cl2N5O4+ — CID 73328934

IUPAC7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H28Cl2N5O4/c1-13-5-4-8-28(10-13)21-25-19-18(20(31)27(3)22(32)26(19)2)29(21)11-15(30)12-33-17-7-6-14(23)9-16(17)24/h6-7,9,13,15,18,30H,4-5,8,10-12H2,1-3H3/q+1
InChIKeyGEVUNIBJHDNRJR-UHFFFAOYSA-N
MW497.40 g/mol
LogP2.14
Rot. Bonds5

About 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione (PubChem CID 73328934) has the molecular formula C22H28Cl2N5O4+ and a molecular weight of 497.40 g/mol. Its IUPAC name is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
PubChem CID73328934
Molecular FormulaC22H28Cl2N5O4+
Molecular Weight497.40 g/mol
Exact Mass496.15
IUPAC Name7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H28Cl2N5O4/c1-13-5-4-8-28(10-13)21-25-19-18(20(31)27(3)22(32)26(19)2)29(21)11-15(30)12-33-17-7-6-14(23)9-16(17)24/h6-7,9,13,15,18,30H,4-5,8,10-12H2,1-3H3/q+1
InChIKeyGEVUNIBJHDNRJR-UHFFFAOYSA-N
XLogP2.14
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73327935
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
(2S)-1-(2,4-dichlorophenoxy)-3-[(3R)-3-methylpiperidin-1-yl]propan-2-ol
CID 6560044
3-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972535
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805336
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
3-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
CID 75671649
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
8-bromo-7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1100300
1-(2,4-dichlorophenoxy)-3-(3-methylmorpholin-4-yl)propan-2-ol
CID 110888294
1-(cyclobutylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62413983

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The IUPAC name of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione (CID 73328934) is 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione.
What is the SMILES notation for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The canonical SMILES for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione is CC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(O)COc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The InChIKey is GEVUNIBJHDNRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N5O4/c1-13-5-4-8-28(10-13)21-25-19-18(20(31)27(3)22(32)26(19)2)29(21)11-15(30)12-33-17-7-6-14(23)9-16(17)24/h6-7,9,13,15,18,30H,4-5,8,10-12H2,1-3H3/q+1.
What are the key properties of 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione has a molecular weight of 497.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione is sourced from PubChem (CID 73328934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).