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Propanoic Acid, 2-Hydroxy-, Compd. With 5-[(3,4,5-Trimethoxyphenyl)Methyl]-2,4-Pyrimidinediamine (1:1)
CAS: 23256-42-0 | C17H24N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23256-42-0
Molecular Formula:
C17H24N4O6
Molecular Mass:
380.40 g/mol
Names and Synonyms:
Propanoic Acid, 2-Hydroxy-, Compd. With 5-[(3,4,5-Trimethoxyphenyl)Methyl]-2,4-Pyrimidinediamine (1:1)
Propanoic acid, 2-hydroxy-, compd. with 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine (1:1)
Lactic acid, compd. with 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine (1:1)
2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-, mono(2-hydroxypropanoate)
Trimethoprim lactate
Lactotrim
2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine lactate
Identifiers:
SMILES:
CC(O)C(=O)O.COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC
InChI:
InChI=1S/C14H18N4O3.C3H6O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-2(4)3(5)6/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2,4H,1H3,(H,5,6)
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 |
|---|
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 | 380.40 g/mol | CAS Common Chemistry |
| 380.4010000000002 g/mol | RDKit | |
| 380.16958448799994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C.N=1C=C(C(=NC1N)N)CC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O3.C3H6O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-2(4)3(5)6/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2,4H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=IIZVTUWSIKTFKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-hydroxy-, compd. with 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 164.49999999999997 Ų | RDKit |
| LogP | 0.37014000000000086 | RDKit |
| Molar Refractivity | 95.07340000000003 | RDKit |
