4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

C17H18ClN5O2S — CID 46942615

About 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine

4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 46942615) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
• PubChem CID: 46942615
• Molecular Formula: C17H18ClN5O2S
• Molecular Weight: 391.88 g/mol
• Exact Mass: 391.09
• IUPAC Name: 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
• SMILES: COc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1
• InChI: InChI=1S/C17H18ClN5O2S/c1-24-14-8-15(25-2)22-16(21-14)23-17-20-13(9-26-17)12(19)7-10-3-5-11(18)6-4-10/h3-6,8-9,12H,7,19H2,1-2H3,(H,20,21,22,23)
• InChIKey: RSKBIPVFMCBEEL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.88
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine (CID 46942615) is 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is COc1cc(OC)nc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1.

What is the InChIKey of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?

The InChIKey is RSKBIPVFMCBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-24-14-8-15(25-2)22-16(21-14)23-17-20-13(9-26-17)12(19)7-10-3-5-11(18)6-4-10/h3-6,8-9,12H,7,19H2,1-2H3,(H,20,21,22,23).

What are the key properties of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine?

4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 391.88 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46942615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).