tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C16H23F3N4O2 — CID 171997549

IUPACtert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O2/c1-11-20-12(16(17,18)19)10-13(21-11)22-6-5-7-23(9-8-22)14(24)25-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeySJUZOJMVVJEHEB-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 171997549) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID171997549
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O2/c1-11-20-12(16(17,18)19)10-13(21-11)22-6-5-7-23(9-8-22)14(24)25-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeySJUZOJMVVJEHEB-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 171997549) is tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is Cc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is SJUZOJMVVJEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-11-20-12(16(17,18)19)10-13(21-11)22-6-5-7-23(9-8-22)14(24)25-15(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171997549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).