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Carbamic Acid, N-(4,6-Dimethoxy-2-Pyrimidinyl)-, Phenyl Ester
CAS: 89392-03-0 | C13H13N3O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89392-03-0
Molecular Formula:
C13H13N3O4
Molecular Mass:
275.26 g/mol
Names and Synonyms:
Carbamic Acid, N-(4,6-Dimethoxy-2-Pyrimidinyl)-, Phenyl Ester
Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester
Carbamic acid, (4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester
Phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate
Phenyl (4,6-dimethoxy-2-pyrimidinyl)carbamate
4,6-Dimethoxy-2-(phenoxycarbonylamino)pyrimidine
2-Phenoxycarbonylamino-4,6-dimethoxypyrimidine
N-(4,6-Dimethoxypyrimidin-2-yl)carbamic acid phenyl ester
(4,6-Dimethoxy-pyrimidin-2-yl)-carbamic acid phenyl ester
Identifiers:
SMILES:
COc1cc(OC)nc(N=C(O)Oc2ccccc2)n1
InChI:
InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)
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 | 275.26 g/mol | CAS Common Chemistry |
| 275.264 g/mol | RDKit | |
| 275.09060589600006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)NC2=NC(OC)=CC(=N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MESPVSMSORHLAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.06 Ų | RDKit |
| LogP | 2.1182999999999996 | RDKit |
| Molar Refractivity | 71.92980000000004 | RDKit |
