2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide

C19H21N6O4+ — CID 73280896

IUPAC2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
SMILESCOc1cccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)c1
InChIInChI=1S/C19H20N6O4/c1-10-11(2)25-15-16(22(3)19(28)23(17(15)27)9-14(20)26)21-18(25)24(10)12-6-5-7-13(8-12)29-4/h5-8,15H,9H2,1-4H3,(H-,20,26)/p+1
InChIKeyNKZXJWARUVAFAL-UHFFFAOYSA-O
MW397.42 g/mol
LogP0.35
Rot. Bonds4

About 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide

2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide (PubChem CID 73280896) has the molecular formula C19H21N6O4+ and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
PubChem CID73280896
Molecular FormulaC19H21N6O4+
Molecular Weight397.42 g/mol
Exact Mass397.16
IUPAC Name2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
SMILESCOc1cccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)c1
InChIInChI=1S/C19H20N6O4/c1-10-11(2)25-15-16(22(3)19(28)23(17(15)27)9-14(20)26)21-18(25)24(10)12-6-5-7-13(8-12)29-4/h5-8,15H,9H2,1-4H3,(H-,20,26)/p+1
InChIKeyNKZXJWARUVAFAL-UHFFFAOYSA-O
XLogP0.35
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
CID 73402169
6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413690
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
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
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
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328502
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide?
The IUPAC name of 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide (CID 73280896) is 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide is COc1cccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)c1.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide?
The InChIKey is NKZXJWARUVAFAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N6O4/c1-10-11(2)25-15-16(22(3)19(28)23(17(15)27)9-14(20)26)21-18(25)24(10)12-6-5-7-13(8-12)29-4/h5-8,15H,9H2,1-4H3,(H-,20,26)/p+1.
What are the key properties of 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide?
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide has a molecular weight of 397.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide is sourced from PubChem (CID 73280896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).