| CAS Number | 1440251-53-5 |
| Catalog Number | AG01ENJP(AGN-PC-3H45NG) |
| Chemical Name | 5-(1,3-dioxaindan-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine |
| IUPAC Name | 5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine;hydrochloride |
| InChI | InChI=1S/C18H13Cl2N3O2.ClH/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16;/h1-6,8-9H,7,10H2,(H,21,22,23);1H |
| InChI Key | MNCDEAAKKQCKSX-UHFFFAOYSA-N |
| MDL Number | MFCD30742932 |
| Molecular Formula | C18H13Cl2N3O2 |
| Molecular Weight | 374.2207 |
| SMILES | ClC1=CC(CNC2=C(C3=CC4=C(OCO4)C=C3)C=NC=N2)=CC(Cl)=C1 |
| Synonyms | ML 315 HCl,
1440251-53-5,
2172559-91-8,
ML 315 hydrochloride,
AKOS032947164,
5-(1,3-Benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]-4-pyrimidinamine hydrochloride,
5-(1,3-Benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]-4-pyrimidinaminehydrochloride,
|
| Complexity | 435 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 409.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 410.679g/mol |
| Monoisotopic Mass | 409.015g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 56.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number