cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate

C16H17ClF3N5O2S — CID 138482856

About cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate

cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate (PubChem CID 138482856) has the molecular formula C16H17ClF3N5O2S and a molecular weight of 435.86 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
• PubChem CID: 138482856
• Molecular Formula: C16H17ClF3N5O2S
• Molecular Weight: 435.86 g/mol
• Exact Mass: 435.07
• IUPAC Name: cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
• SMILES: CCNc1nc(Nc2sc(CC(=O)OCC3CC3)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N5O2S/c1-2-21-13-9(16(18,19)20)6-22-15(24-13)25-14-12(17)23-10(28-14)5-11(26)27-7-8-3-4-8/h6,8H,2-5,7H2,1H3,(H2,21,22,24,25)
• InChIKey: VVSZMBDRQOBBFB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.86
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate?

The IUPAC name of cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate (CID 138482856) is cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate.

What is the SMILES notation for cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate?

The canonical SMILES for cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate is CCNc1nc(Nc2sc(CC(=O)OCC3CC3)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate?

The InChIKey is VVSZMBDRQOBBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2S/c1-2-21-13-9(16(18,19)20)6-22-15(24-13)25-14-12(17)23-10(28-14)5-11(26)27-7-8-3-4-8/h6,8H,2-5,7H2,1H3,(H2,21,22,24,25).

What are the key properties of cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate?

cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate has a molecular weight of 435.86 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 138482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).