6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C20H21ClN5O4+ — CID 78415211

IUPAC6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C
InChIInChI=1S/C20H21ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8,16H,9H2,1-5H3/q+1
InChIKeyPAMRFYIVZKTINQ-UHFFFAOYSA-N
MW430.87 g/mol
LogP2.11
Rot. Bonds4

About 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78415211) has the molecular formula C20H21ClN5O4+ and a molecular weight of 430.87 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78415211
Molecular FormulaC20H21ClN5O4+
Molecular Weight430.87 g/mol
Exact Mass430.13
IUPAC Name6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C
InChIInChI=1S/C20H21ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8,16H,9H2,1-5H3/q+1
InChIKeyPAMRFYIVZKTINQ-UHFFFAOYSA-N
XLogP2.11
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413672
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
6-butan-2-yl-2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280104
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305524
2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74415391
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
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 6492641

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78415211) is 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is COc1ccc(Cl)cc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is PAMRFYIVZKTINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN5O4/c1-10(27)9-24-18(28)16-17(23(4)20(24)29)22-19-25(11(2)12(3)26(16)19)14-8-13(21)6-7-15(14)30-5/h6-8,16H,9H2,1-5H3/q+1.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 430.87 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78415211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).