| CAS Number | 127958-03-6 |
| Catalog Number | AG000XM6(AGN-PC-00224S) |
| Chemical Name | 2-amino-4-(propan-2-yl)pyrimidine-5-carboxylic acid |
| IUPAC Name | 2-amino-4-propan-2-ylpyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C8H11N3O2/c1-4(2)6-5(7(12)13)3-10-8(9)11-6/h3-4H,1-2H3,(H,12,13)(H2,9,10,11) |
| InChI Key | SIOOCOUQJSQPNO-UHFFFAOYSA-N |
| MDL Number | MFCD16082809 |
| Molecular Formula | C8H11N3O2 |
| Molecular Weight | 181.1918 |
| SMILES | CC(C1=C(C(O)=O)C=NC(N)=N1)C |
| Synonyms | 2-amino-4-isopropylpyrimidine-5-carboxylic acid,
127958-03-6,
MFCD16082809,
ZINC34333220,
AKOS010969674,
DA-12993,
FT-0712200,
2-amino-4-(propan-2-yl)pyrimidine-5-carboxylic acid,
5-Pyrimidinecarboxylic acid, 2-amino-4-(1-methylethyl)-,
pyridazine-3-carbonitrile,
53896-49-4,
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| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.195g/mol |
| Monoisotopic Mass | 181.085g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 89.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
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Certificate of Analysis
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