2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate

C19H21N5O6 — CID 3416006

IUPAC2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O6/c1-22-16-15(17(26)23(2)19(22)28)24(11-21-16)10-14(25)20-8-9-30-18(27)12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,20,25)
InChIKeyQGWDGSGABFAUQB-UHFFFAOYSA-N
MW415.41 g/mol
LogP-0.58
Rot. Bonds7

About 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate

2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate (PubChem CID 3416006) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate.

Molecular Properties

Compound Name2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate
PubChem CID3416006
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O6/c1-22-16-15(17(26)23(2)19(22)28)24(11-21-16)10-14(25)20-8-9-30-18(27)12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,20,25)
InChIKeyQGWDGSGABFAUQB-UHFFFAOYSA-N
XLogP-0.58
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate?
The IUPAC name of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate (CID 3416006) is 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate.
What is the SMILES notation for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate?
The canonical SMILES for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate?
The InChIKey is QGWDGSGABFAUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-22-16-15(17(26)23(2)19(22)28)24(11-21-16)10-14(25)20-8-9-30-18(27)12-6-4-5-7-13(12)29-3/h4-7,11H,8-10H2,1-3H3,(H,20,25).
What are the key properties of 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate?
2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate has a molecular weight of 415.41 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]ethyl 2-methoxybenzoate is sourced from PubChem (CID 3416006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).