N6-(4-butylphenyl)-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-(4-butylphenyl)-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-(4-butylphenyl)-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-(4-butylphenyl)-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-(4-butylphenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]-(6-methoxy-1,3-benzothiazol-2-yl)amine Formula: C22H22N6O3S MolecularWeight: 450.51348

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=C(S3)C=C(C=C4)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=C(S3)C=C(C=C4)OC)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O3S/c1-3-4-5-14-6-8-15(9-7-14)25-20-19(28(29)30)21(24-13-23-20)27-22-26-17-11-10-16(31-2)12-18(17)32-22/h6-13H,3-5H2,1-2H3,(H2,23,24,25,26,27)