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

C20H23N6O5+ — CID 167998400

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)cc1
InChIInChI=1S/C20H22N6O5/c1-3-31-18(29)12-5-7-13(8-6-12)24-9-4-10-25-15-16(22-19(24)25)23(2)20(30)26(17(15)28)11-14(21)27/h5-8,15H,3-4,9-11H2,1-2H3,(H-,21,27)/p+1
InChIKeyHYWVCWOFPANNLW-UHFFFAOYSA-O
MW427.44 g/mol
LogP-0.40
Rot. Bonds5

About 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

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 (PubChem CID 167998400) has the molecular formula C20H23N6O5+ and a molecular weight of 427.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID167998400
Molecular FormulaC20H23N6O5+
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)cc1
InChIInChI=1S/C20H22N6O5/c1-3-31-18(29)12-5-7-13(8-6-12)24-9-4-10-25-15-16(22-19(24)25)23(2)20(30)26(17(15)28)11-14(21)27/h5-8,15H,3-4,9-11H2,1-2H3,(H-,21,27)/p+1
InChIKeyHYWVCWOFPANNLW-UHFFFAOYSA-O
XLogP-0.40
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999061
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74824951
2-(3,3-dimethyl-2-oxobutyl)-6-(2,4-dimethylphenyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73329106
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2CCC[N+]3=C2N=C2C3C(=O)N(CC(N)=O)C(=O)N2C)cc1.
What is the InChIKey of 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?
The InChIKey is HYWVCWOFPANNLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O5/c1-3-31-18(29)12-5-7-13(8-6-12)24-9-4-10-25-15-16(22-19(24)25)23(2)20(30)26(17(15)28)11-14(21)27/h5-8,15H,3-4,9-11H2,1-2H3,(H-,21,27)/p+1.
What are the key properties of 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?
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 has a molecular weight of 427.44 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167998400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).