tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C15H18F3N3O2 — CID 167442337

IUPACtert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h4,8-9H,5-7H2,1-3H3
InChIKeyZFNHGIYLUHKBJL-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167442337) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167442337
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H18F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h4,8-9H,5-7H2,1-3H3
InChIKeyZFNHGIYLUHKBJL-UHFFFAOYSA-N
XLogP3.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[5-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176869251
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300851
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167442337) is tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZFNHGIYLUHKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h4,8-9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167442337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).