tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

C19H23FN4O2 — CID 68575397

IUPACtert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C19H23FN4O2/c1-19(2,3)26-18(25)24-9-7-23(8-10-24)17-12-16(21-13-22-17)14-5-4-6-15(20)11-14/h4-6,11-13H,7-10H2,1-3H3
InChIKeyRVOZSMDKTYCDOV-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 68575397) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID68575397
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Nametert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C19H23FN4O2/c1-19(2,3)26-18(25)24-9-7-23(8-10-24)17-12-16(21-13-22-17)14-5-4-6-15(20)11-14/h4-6,11-13H,7-10H2,1-3H3
InChIKeyRVOZSMDKTYCDOV-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.34
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-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 68575397) is tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RVOZSMDKTYCDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-19(2,3)26-18(25)24-9-7-23(8-10-24)17-12-16(21-13-22-17)14-5-4-6-15(20)11-14/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.34, 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-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68575397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).