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4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoic Acid
CAS: 137281-39-1 | C15H14N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137281-39-1
Molecular Formula:
C15H14N4O3
Molecular Mass:
298.30 g/mol
Names and Synonyms:
4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoic Acid
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-
Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-
1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv.
4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
Pemetrexed acid
Identifiers:
SMILES:
N=c1nc(O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1
InChI:
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
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 | 298.30 g/mol | CAS Common Chemistry |
| 298.30199999999996 g/mol | RDKit | |
| 298.106590308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCC2=CNC=3NC(=NC(=O)C23)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=AIZPFZIKHIJCQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.85 Ų | RDKit |
| LogP | 1.55947 | RDKit |
| Molar Refractivity | 78.77320000000002 | RDKit |
