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Methyl 4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoate
CAS: 155405-80-4 | C16H16N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155405-80-4
Molecular Formula:
C16H16N4O3
Molecular Mass:
312.33 g/mol
Names and Synonyms:
Methyl 4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoate
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester
1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv.
Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Identifiers:
SMILES:
COC(=O)c1ccc(CCc2c[nH]c3[nH]c(=N)nc(O)c23)cc1
InChI:
InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
Key Properties
Melting Point
>220 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.33 g/mol | CAS Common Chemistry |
| 312.32900000000006 g/mol | RDKit | |
| 312.12224037199996 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC=2NC=C(C12)CCC3=CC=C(C=C3)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=GDEKSBCRJKAARB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >220 °C | CAS Common Chemistry |
| Name | Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.85000000000001 Ų | RDKit |
| LogP | 1.6478699999999997 | RDKit |
| Molar Refractivity | 83.15340000000002 | RDKit |
