1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea

C20H34F3N5O6 — CID 122604759

About 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea

1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea (PubChem CID 122604759) has the molecular formula C20H34F3N5O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea
• PubChem CID: 122604759
• Molecular Formula: C20H34F3N5O6
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.25
• IUPAC Name: 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea
• SMILES: COC(OC)C(C)N(C)C(=O)Nc1cc(C(F)(F)F)ccn1.COC(OC)C(C)N(C)C(N)=O
• InChI: InChI=1S/C13H18F3N3O3.C7H16N2O3/c1-8(11(21-3)22-4)19(2)12(20)18-10-7-9(5-6-17-10)13(14,15)16;1-5(6(11-3)12-4)9(2)7(8)10/h5-8,11H,1-4H3,(H,17,18,20);5-6H,1-4H3,(H2,8,10)
• InChIKey: HURPZSYJKOGRHQ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea?

The IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea (CID 122604759) is 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea.

What is the SMILES notation for 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea?

The canonical SMILES for 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea is COC(OC)C(C)N(C)C(=O)Nc1cc(C(F)(F)F)ccn1.COC(OC)C(C)N(C)C(N)=O.

What is the InChIKey of 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea?

The InChIKey is HURPZSYJKOGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3.C7H16N2O3/c1-8(11(21-3)22-4)19(2)12(20)18-10-7-9(5-6-17-10)13(14,15)16;1-5(6(11-3)12-4)9(2)7(8)10/h5-8,11H,1-4H3,(H,17,18,20);5-6H,1-4H3,(H2,8,10).

What are the key properties of 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea?

1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea has a molecular weight of 497.52 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea is sourced from PubChem (CID 122604759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).