6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

C21H21FN4S2 — CID 175793586

About 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine

6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 175793586) has the molecular formula C21H21FN4S2 and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
• PubChem CID: 175793586
• Molecular Formula: C21H21FN4S2
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.12
• IUPAC Name: 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine
• SMILES: CCc1csc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)n1
• InChI: InChI=1S/C21H21FN4S2/c1-4-15-10-27-21(26-15)18-9-19(25-11-24-18)23-6-5-16-13(3)28-20-12(2)7-14(22)8-17(16)20/h7-11H,4-6H2,1-3H3,(H,23,24,25)
• InChIKey: DMFGTWOVYOZKGY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?

The IUPAC name of 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine (CID 175793586) is 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?

The canonical SMILES for 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is CCc1csc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)n1.

What is the InChIKey of 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?

The InChIKey is DMFGTWOVYOZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4S2/c1-4-15-10-27-21(26-15)18-9-19(25-11-24-18)23-6-5-16-13(3)28-20-12(2)7-14(22)8-17(16)20/h7-11H,4-6H2,1-3H3,(H,23,24,25).

What are the key properties of 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine?

6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 412.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethyl-1,3-thiazol-2-yl)-N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175793586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).