1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea

C22H22Cl3N5O2 — CID 69211218

About 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea (PubChem CID 69211218) has the molecular formula C22H22Cl3N5O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea
• PubChem CID: 69211218
• Molecular Formula: C22H22Cl3N5O2
• Molecular Weight: 494.81 g/mol
• Exact Mass: 493.08
• IUPAC Name: 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea
• SMILES: CC(Nc1nccc(N(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2)n1)C(C)(C)O
• InChI: InChI=1S/C22H22Cl3N5O2/c1-13(22(2,3)32)27-20-26-10-9-19(29-20)30(14-7-5-4-6-8-14)21(31)28-18-12-16(24)15(23)11-17(18)25/h4-13,32H,1-3H3,(H,28,31)(H,26,27,29)
• InChIKey: KCEFHQPCHUTJHQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.81
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea?

The IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea (CID 69211218) is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea.

What is the SMILES notation for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea?

The canonical SMILES for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea is CC(Nc1nccc(N(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2)n1)C(C)(C)O.

What is the InChIKey of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea?

The InChIKey is KCEFHQPCHUTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N5O2/c1-13(22(2,3)32)27-20-26-10-9-19(29-20)30(14-7-5-4-6-8-14)21(31)28-18-12-16(24)15(23)11-17(18)25/h4-13,32H,1-3H3,(H,28,31)(H,26,27,29).

What are the key properties of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea?

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea has a molecular weight of 494.81 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea is sourced from PubChem (CID 69211218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).