6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

C23H16ClF3N6O2S — CID 170558175

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 170558175) has the molecular formula C23H16ClF3N6O2S and a molecular weight of 532.94 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 170558175
• Molecular Formula: C23H16ClF3N6O2S
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.07
• IUPAC Name: 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
• SMILES: Cn1cc2cc(Nc3cc(=O)n(Cc4cscn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C23H16ClF3N6O2S/c1-31-7-13-3-20(15(24)4-19(13)30-31)29-21-6-22(34)33(9-14-10-36-11-28-14)23(35)32(21)8-12-2-17(26)18(27)5-16(12)25/h2-7,10-11,29H,8-9H2,1H3
• InChIKey: DZZOTAVGQAOKNK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (CID 170558175) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is Cn1cc2cc(Nc3cc(=O)n(Cc4cscn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is DZZOTAVGQAOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2S/c1-31-7-13-3-20(15(24)4-19(13)30-31)29-21-6-22(34)33(9-14-10-36-11-28-14)23(35)32(21)8-12-2-17(26)18(27)5-16(12)25/h2-7,10-11,29H,8-9H2,1H3.

What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 532.94 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-(1,3-thiazol-4-ylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170558175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).