4-[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]butan-1-ol

Systemtic Name: 4-[[2-[(4-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]butan-1-ol Openeye Name: 4-[benzyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]butan-1-ol CAS Name: 4-[[2-(4-chloroanilino)-5-nitro-4-pyrimidinyl]-(phenylmethyl)amino]-1-butanol IUPAC Name: 4-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]butan-1-ol Traditional Name: 4-[benzyl-[2-(4-chloroanilino)-5-nitro-pyrimidin-4-yl]amino]butan-1-ol Formula: C21H22ClN5O3 MolecularWeight: 427.88408

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCCCO)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl

Isomeric SMILES

C1=CC=C(C=C1)CN(CCCCO)C2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H22ClN5O3/c22-17-8-10-18(11-9-17)24-21-23-14-19(27(29)30)20(25-21)26(12-4-5-13-28)15-16-6-2-1-3-7-16/h1-3,6-11,14,28H,4-5,12-13,15H2,(H,23,24,25)