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Molecule
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
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Basic Information
- CAS Registry Number
- 155405-80-4
- Molecular Formula
- C16H16N4O3
- Molecular Mass
- 312.33 g/mol
Identifiers
CAS Registry Number
155405-80-4
SMILES
COC(=O)c1ccc(CCc2c[nH]c3[nH]c(=N)nc(O)c23)cc1
InChI Key
GDEKSBCRJKAARB-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoate Synonym
- Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester Synonym
- Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methyl ester Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv. Synonym
- Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.33 g/mol | CAS Common Chemistry |
| 312.32900000000006 g/mol | RDKit | |
| 312.329 g/mol | RDKit | |
| 313.337 g/mol | chempirical lib | |
| 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 |
| 114.85 Ų | RDKit | |
| LogP | 1.6478699999999997 | RDKit |
| 1.6479 | RDKit | |
| Molar Refractivity | 83.15340000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 312.12224037199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 312.33 g/mol. Edit any field — others recompute live.
