tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate

C14H20Cl2N4O2 — CID 71631969

IUPACtert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-19(5-7-20)9-10-8-17-12(16)18-11(10)15/h8H,4-7,9H2,1-3H3
InChIKeyGTXYNEYEKZHAIR-UHFFFAOYSA-N
MW347.25 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 71631969) has the molecular formula C14H20Cl2N4O2 and a molecular weight of 347.25 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate
PubChem CID71631969
Molecular FormulaC14H20Cl2N4O2
Molecular Weight347.25 g/mol
Exact Mass346.10
IUPAC Nametert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)nc2Cl)CC1
InChIInChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-19(5-7-20)9-10-8-17-12(16)18-11(10)15/h8H,4-7,9H2,1-3H3
InChIKeyGTXYNEYEKZHAIR-UHFFFAOYSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate (CID 71631969) is tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)nc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is GTXYNEYEKZHAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-19(5-7-20)9-10-8-17-12(16)18-11(10)15/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71631969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).