4-(Indolin-1-yl)pyrimidin-2-amine
Product Specifications
- CAS
- 1401661-20-8
- Molecular Formula
- C12H12N4
- Appearance
- beige solid
- Synonym(s)
- 2-Pyrimidinamine, 4-(2,3-dihydro-1H-indol-1-yl)-
- Shipping
- ambient temperature
- Storage
- 2-8°C
- SMILES
- C1CN(C2=CC=CC=C21)C3=NC(=NC=C3)N
- InChI
- InChI=1S/C12H12N4/c13-12-14-7-5-11(15-12)16-8-6-9-3-1-2-4-10(9)16/h1-5,7H,6,8H2,(H2,13,14,15)
Product Information
PubChem CID 19754138 is the verified public structure entry for 4-(Indolin-1-yl)pyrimidin-2-amine. It is cross-referenced by CAS 1401661-20-8 and carries molecular formula C12H12N4. The encoded structure appears as SMILES C1CN(C2=CC=CC=C21)C3=NC(=NC=C3)N; its InChIKey is GEMVOFYMJVFNIN-UHFFFAOYSA-N. All four identity elements point to the same fused-ring and pyrimidine connectivity.
An indoline framework consists of a benzene ring fused to a saturated five-membered nitrogen-containing ring. In this compound, the indoline nitrogen is bonded to position 4 of a pyrimidine ring, while an amino group occupies pyrimidine position 2. The formula reflects twelve carbon atoms, twelve hydrogen atoms, and four nitrogen atoms. Two nitrogens are within the pyrimidine ring, one belongs to indoline, and one is present in the exocyclic amino group. No additional ionic fragment is encoded. The absence of oxygen or halogens in C12H12N4 also agrees with the encoded atom list.
The attachment descriptor “indolin-1-yl” identifies the indoline nitrogen as the linking atom, so it is not interchangeable with a carbon-linked indoline substituent. Likewise, the pyrimidine locants separate the 4-linkage from the 2-amino position. The SMILES makes those bonds explicit, whereas InChIKey GEMVOFYMJVFNIN-UHFFFAOYSA-N provides a compact fingerprint for exact matching. When considered with CAS 1401661-20-8, formula C12H12N4, and CID 19754138, these data define the intended heterocyclic arrangement and distinguish it from alternative indolinylpyrimidine connection patterns.