tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate

C19H20ClF3N4O2 — CID 86712272

IUPACtert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,3)29-17(28)27-9-12(10-27)11-4-6-13(7-5-11)25-16-24-8-14(15(20)26-16)19(21,22)23/h4-8,12H,9-10H2,1-3H3,(H,24,25,26)
InChIKeyYJMSWGNKZJRYRB-UHFFFAOYSA-N
MW428.84 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate (PubChem CID 86712272) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate
PubChem CID86712272
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,3)29-17(28)27-9-12(10-27)11-4-6-13(7-5-11)25-16-24-8-14(15(20)26-16)19(21,22)23/h4-8,12H,9-10H2,1-3H3,(H,24,25,26)
InChIKeyYJMSWGNKZJRYRB-UHFFFAOYSA-N
XLogP5.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate (CID 86712272) is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate?
The InChIKey is YJMSWGNKZJRYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-18(2,3)29-17(28)27-9-12(10-27)11-4-6-13(7-5-11)25-16-24-8-14(15(20)26-16)19(21,22)23/h4-8,12H,9-10H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate has a molecular weight of 428.84 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 86712272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).