6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane

C23H23F3N4O2S — CID 145174036

About 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane

6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane (PubChem CID 145174036) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane.

Molecular Properties

• Compound Name: 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane
• PubChem CID: 145174036
• Molecular Formula: C23H23F3N4O2S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.15
• IUPAC Name: 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane
• SMILES: CC.Cc1nc2cc(C)c(Nc3cc(=O)n(C)c(=O)n3Cc3cc(F)c(F)c(F)c3)cc2s1
• InChI: InChI=1S/C21H17F3N4O2S.C2H6/c1-10-4-16-17(31-11(2)25-16)7-15(10)26-18-8-19(29)27(3)21(30)28(18)9-12-5-13(22)20(24)14(23)6-12;1-2/h4-8,26H,9H2,1-3H3;1-2H3
• InChIKey: QZRODLJIEFCHNB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane?

The IUPAC name of 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane (CID 145174036) is 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane.

What is the SMILES notation for 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane?

The canonical SMILES for 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane is CC.Cc1nc2cc(C)c(Nc3cc(=O)n(C)c(=O)n3Cc3cc(F)c(F)c(F)c3)cc2s1.

What is the InChIKey of 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane?

The InChIKey is QZRODLJIEFCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S.C2H6/c1-10-4-16-17(31-11(2)25-16)7-15(10)26-18-8-19(29)27(3)21(30)28(18)9-12-5-13(22)20(24)14(23)6-12;1-2/h4-8,26H,9H2,1-3H3;1-2H3.

What are the key properties of 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane?

6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane has a molecular weight of 476.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 145174036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).