1-[2-azanyl-4-[(3-chlorophenyl)amino]pyrimidin-5-yl]sulfonyl-3-propan-2-yl-urea hydrate

Systemtic Name: 1-[2-azanyl-4-[(3-chlorophenyl)amino]pyrimidin-5-yl]sulfonyl-3-propan-2-yl-urea hydrate Openeye Name: 1-[2-amino-4-(3-chloroanilino)pyrimidin-5-yl]sulfonyl-3-isopropyl-urea hydrate CAS Name: 1-[[2-amino-4-(3-chloroanilino)-5-pyrimidinyl]sulfonyl]-3-propan-2-ylurea hydrate IUPAC Name: 1-[2-amino-4-(3-chloroanilino)pyrimidin-5-yl]sulfonyl-3-propan-2-ylurea hydrate Traditional Name: 1-[2-amino-4-(3-chloroanilino)pyrimidin-5-yl]sulfonyl-3-isopropyl-urea hydrate Formula: C14H19ClN6O4S MolecularWeight: 402.85646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)NS(=O)(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)Cl)N.O

Isomeric SMILES

CC(C)NC(=O)NS(=O)(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)Cl)N.O

InChI

InChI=1S/C14H17ClN6O3S.H2O/c1-8(2)18-14(22)21-25(23,24)11-7-17-13(16)20-12(11)19-10-5-3-4-9(15)6-10;/h3-8H,1-2H3,(H2,18,21,22)(H3,16,17,19,20);1H2