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

C15H15ClF3N5O2S — CID 138482851

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

cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate (PubChem CID 138482851) has the molecular formula C15H15ClF3N5O2S and a molecular weight of 421.83 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
• PubChem CID: 138482851
• Molecular Formula: C15H15ClF3N5O2S
• Molecular Weight: 421.83 g/mol
• Exact Mass: 421.06
• IUPAC Name: cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
• SMILES: CNc1nc(Nc2sc(CC(=O)OCC3CC3)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H15ClF3N5O2S/c1-20-12-8(15(17,18)19)5-21-14(23-12)24-13-11(16)22-9(27-13)4-10(25)26-6-7-2-3-7/h5,7H,2-4,6H2,1H3,(H2,20,21,23,24)
• InChIKey: GLTHOUJXNMXWQS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.83
LogP ≤ 5	3.89
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-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate?

The IUPAC name of cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate (CID 138482851) is cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate.

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

The canonical SMILES for cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate is CNc1nc(Nc2sc(CC(=O)OCC3CC3)nc2Cl)ncc1C(F)(F)F.

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

The InChIKey is GLTHOUJXNMXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O2S/c1-20-12-8(15(17,18)19)5-21-14(23-12)24-13-11(16)22-9(27-13)4-10(25)26-6-7-2-3-7/h5,7H,2-4,6H2,1H3,(H2,20,21,23,24).

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

cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate has a molecular weight of 421.83 g/mol, XLogP of 3.89, 7 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-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 138482851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).