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

C18H19N6O4+ — CID 73402169

IUPAC2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
SMILESCc1c[n+]2c(n1-c1cccc(OCC(N)=O)c1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C18H18N6O4/c1-10-8-23-14-15(21(2)18(27)22(3)16(14)26)20-17(23)24(10)11-5-4-6-12(7-11)28-9-13(19)25/h4-8,14H,9H2,1-3H3,(H-,19,25)/p+1
InChIKeyCTPJRXRSUIZSSY-UHFFFAOYSA-O
MW383.39 g/mol
LogP0.05
Rot. Bonds4

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

2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide (PubChem CID 73402169) has the molecular formula C18H19N6O4+ and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
PubChem CID73402169
Molecular FormulaC18H19N6O4+
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
SMILESCc1c[n+]2c(n1-c1cccc(OCC(N)=O)c1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C18H18N6O4/c1-10-8-23-14-15(21(2)18(27)22(3)16(14)26)20-17(23)24(10)11-5-4-6-12(7-11)28-9-13(19)25/h4-8,14H,9H2,1-3H3,(H-,19,25)/p+1
InChIKeyCTPJRXRSUIZSSY-UHFFFAOYSA-O
XLogP0.05
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 50.05
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

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-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
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
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73448619
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide?
The IUPAC name of 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide (CID 73402169) is 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide?
The canonical SMILES for 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide is Cc1c[n+]2c(n1-c1cccc(OCC(N)=O)c1)N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide?
The InChIKey is CTPJRXRSUIZSSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N6O4/c1-10-8-23-14-15(21(2)18(27)22(3)16(14)26)20-17(23)24(10)11-5-4-6-12(7-11)28-9-13(19)25/h4-8,14H,9H2,1-3H3,(H-,19,25)/p+1.
What are the key properties of 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide?
2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide has a molecular weight of 383.39 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide is sourced from PubChem (CID 73402169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).