tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

C19H22F2N4O2 — CID 68574722

IUPACtert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)ncn2)CC1
InChIInChI=1S/C19H22F2N4O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-11-16(22-12-23-17)14-5-4-13(20)10-15(14)21/h4-5,10-12H,6-9H2,1-3H3
InChIKeyJZYWNTOAVVJOCY-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 68574722) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID68574722
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)ncn2)CC1
InChIInChI=1S/C19H22F2N4O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-11-16(22-12-23-17)14-5-4-13(20)10-15(14)21/h4-5,10-12H,6-9H2,1-3H3
InChIKeyJZYWNTOAVVJOCY-UHFFFAOYSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 68574722) is tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JZYWNTOAVVJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-19(2,3)27-18(26)25-8-6-24(7-9-25)17-11-16(22-12-23-17)14-5-4-13(20)10-15(14)21/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68574722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).