(3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one

C15H15ClF3N5O2S — CID 138482852

About (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one

(3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one (PubChem CID 138482852) has the molecular formula C15H15ClF3N5O2S and a molecular weight of 421.83 g/mol. Its IUPAC name is (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one.

Molecular Properties

• Compound Name: (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
• PubChem CID: 138482852
• Molecular Formula: C15H15ClF3N5O2S
• Molecular Weight: 421.83 g/mol
• Exact Mass: 421.06
• IUPAC Name: (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one
• SMILES: CC[C@@]1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCOC1=O
• InChI: InChI=1S/C15H15ClF3N5O2S/c1-3-14(4-5-26-12(14)25)11-22-8(16)10(27-11)24-13-21-6-7(15(17,18)19)9(20-2)23-13/h6H,3-5H2,1-2H3,(H2,20,21,23,24)/t14-/m0/s1
• InChIKey: DHQBXCMNIWCGFM-AWEZNQCLSA-N
• XLogP: 3.99
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.83
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one?

The IUPAC name of (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one (CID 138482852) is (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one.

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

The canonical SMILES for (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one is CC[C@@]1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCOC1=O.

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

The InChIKey is DHQBXCMNIWCGFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15ClF3N5O2S/c1-3-14(4-5-26-12(14)25)11-22-8(16)10(27-11)24-13-21-6-7(15(17,18)19)9(20-2)23-13/h6H,3-5H2,1-2H3,(H2,20,21,23,24)/t14-/m0/s1.

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

(3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one has a molecular weight of 421.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-ethyloxolan-2-one is sourced from PubChem (CID 138482852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).