3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide

C20H18F4N6O3S — CID 91059083

About 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide (PubChem CID 91059083) has the molecular formula C20H18F4N6O3S and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide
• PubChem CID: 91059083
• Molecular Formula: C20H18F4N6O3S
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.11
• IUPAC Name: 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide
• SMILES: [H]/N=C/C(CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2F)cs1)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C20H18F4N6O3S/c1-29-16(26)15(17(32)30(2)19(29)33)9(7-25)5-14(31)28-18-27-13(8-34-18)11-4-3-10(6-12(11)21)20(22,23)24/h3-4,6-9,25H,5,26H2,1-2H3,(H,27,28,31)/b25-7+
• InChIKey: WKDOZTPJVFIUST-JRXWSOMVSA-N
• XLogP: 2.71
• TPSA: 135.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide?

The IUPAC name of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide (CID 91059083) is 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide.

What is the SMILES notation for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide?

The canonical SMILES for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide is [H]/N=C/C(CC(=O)Nc1nc(-c2ccc(C(F)(F)F)cc2F)cs1)c1c(N)n(C)c(=O)n(C)c1=O.

What is the InChIKey of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide?

The InChIKey is WKDOZTPJVFIUST-JRXWSOMVSA-N. The full InChI is InChI=1S/C20H18F4N6O3S/c1-29-16(26)15(17(32)30(2)19(29)33)9(7-25)5-14(31)28-18-27-13(8-34-18)11-4-3-10(6-12(11)21)20(22,23)24/h3-4,6-9,25H,5,26H2,1-2H3,(H,27,28,31)/b25-7+.

What are the key properties of 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide?

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide has a molecular weight of 498.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iminobutanamide is sourced from PubChem (CID 91059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).