Molecule ID: 45267913

IUPAC Name: 6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine

Description: The molecule is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.

SMILES: CC(C)=C/C=C/C1(C)CCNC(=N)N1

SELFIES: [C][C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][C][C][N][C][=Branch1][C][=N][N][Ring1][Branch2]

InChI: InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+

Molecular Properties:
- Polar Surface Area: 50.4 Ų
- LogP: 1.4