| CAS Number | 1582770-03-3 |
| Catalog Number | AG00IS2E(AGN-PC-0WAPMI) |
| Chemical Name | 4-(4-Aminophenyl)-2-[(4-chlorophenyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile |
| IUPAC Name | 4-(4-aminophenyl)-2-(4-chloroanilino)-6-oxo-1H-pyrimidine-5-carbonitrile |
| InChI | InChI=1S/C17H12ClN5O/c18-11-3-7-13(8-4-11)21-17-22-15(14(9-19)16(24)23-17)10-1-5-12(20)6-2-10/h1-8H,20H2,(H2,21,22,23,24) |
| InChI Key | IBLRHBNNKPAFJB-UHFFFAOYSA-N |
| MDL Number | MFCD27980584 |
| Molecular Formula | C17H12ClN5O |
| Molecular Weight | 337.7631 |
| SMILES | ClC3(=CC=C(NC1(=NC(=C(C#N)C(N1)=O)C2(=CC=C(N)C=C2)))C=C3) |
| Synonyms | 4-(4-aminophenyl)-2-[(4-chlorophenyl)amino]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile,
1582770-03-3,
KS-00001PSJ,
ZINC96179321,
AKOS025393872,
OR310552,
10N-900,
|
| Complexity | 604 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.767g/mol |
| Monoisotopic Mass | 337.073g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number