tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

C20H27FN6O4 — CID 166859664

IUPACtert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C20H27FN6O4/c1-6-30-17(28)16-14(12(2)24-25-16)15-13(21)11-22-18(23-15)26-7-9-27(10-8-26)19(29)31-20(3,4)5/h11H,6-10H2,1-5H3,(H,24,25)
InChIKeyYROCCGLKDIDPLN-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 166859664) has the molecular formula C20H27FN6O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID166859664
Molecular FormulaC20H27FN6O4
Molecular Weight434.47 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C20H27FN6O4/c1-6-30-17(28)16-14(12(2)24-25-16)15-13(21)11-22-18(23-15)26-7-9-27(10-8-26)19(29)31-20(3,4)5/h11H,6-10H2,1-5H3,(H,24,25)
InChIKeyYROCCGLKDIDPLN-UHFFFAOYSA-N
XLogP2.55
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate (CID 166859664) is tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F.
What is the InChIKey of tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YROCCGLKDIDPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O4/c1-6-30-17(28)16-14(12(2)24-25-16)15-13(21)11-22-18(23-15)26-7-9-27(10-8-26)19(29)31-20(3,4)5/h11H,6-10H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-ethoxycarbonyl-5-methyl-1H-pyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).