1-acetamido-3-(phenylmethyl)-1-pyrimidin-2-yl-urea hydrate

Systemtic Name: 1-acetamido-3-(phenylmethyl)-1-pyrimidin-2-yl-urea hydrate Openeye Name: 1-acetamido-3-benzyl-1-pyrimidin-2-yl-urea hydrate CAS Name: 1-acetamido-3-(phenylmethyl)-1-(2-pyrimidinyl)urea hydrate IUPAC Name: 1-acetamido-3-benzyl-1-pyrimidin-2-ylurea hydrate Traditional Name: 1-acetamido-3-benzyl-1-(2-pyrimidyl)urea hydrate Formula: C42H47N15O7 MolecularWeight: 873.91888

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.O

Isomeric SMILES

CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CC=N1)C(=O)NCC2=CC=CC=C2.O

InChI

InChI=1S/3C14H15N5O2.H2O/c3*1-11(20)18-19(13-15-8-5-9-16-13)14(21)17-10-12-6-3-2-4-7-12;/h3*2-9H,10H2,1H3,(H,17,21)(H,18,20);1H2