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Molecule
Carbamic Acid, N-(4,6-Dimethoxy-2-Pyrimidinyl)-, Phenyl Ester
CAS: 89392-03-0 · C13H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89392-03-0
- Molecular Formula
- C13H13N3O4
- Molecular Mass
- 275.26 g/mol
Identifiers
CAS Registry Number
89392-03-0
SMILES
COc1cc(OC)nc(N=C(O)Oc2ccccc2)n1
InChI Key
MESPVSMSORHLAX-UHFFFAOYSA-N
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)
Names and Synonyms
- Carbamic Acid, N-(4,6-Dimethoxy-2-Pyrimidinyl)-, Phenyl Ester Synonym
- Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester Synonym
- Carbamic acid, (4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester Synonym
- Phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate Synonym
- Phenyl (4,6-dimethoxy-2-pyrimidinyl)carbamate Synonym
- 4,6-Dimethoxy-2-(phenoxycarbonylamino)pyrimidine Synonym
- 2-Phenoxycarbonylamino-4,6-dimethoxypyrimidine Synonym
- N-(4,6-Dimethoxypyrimidin-2-yl)carbamic acid phenyl ester Synonym
- (4,6-Dimethoxy-pyrimidin-2-yl)-carbamic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.26 g/mol | CAS Common Chemistry |
| 275.264 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 |
| 85.0 Ų | chempirical lib | |
| LogP | 2.1182999999999996 | RDKit |
| 2.1183 | RDKit | |
| Molar Refractivity | 71.92980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 275.09060589600006 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 |
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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 = 275.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N3O4.
