tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

C20H25ClN4O2 — CID 56665876

IUPACtert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25-10-8-24(9-11-25)18(16-12-22-14-23-13-16)15-4-6-17(21)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyPUQOVBCOAMTZQJ-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (PubChem CID 56665876) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
PubChem CID56665876
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25-10-8-24(9-11-25)18(16-12-22-14-23-13-16)15-4-6-17(21)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3
InChIKeyPUQOVBCOAMTZQJ-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate (CID 56665876) is tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
The InChIKey is PUQOVBCOAMTZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25-10-8-24(9-11-25)18(16-12-22-14-23-13-16)15-4-6-17(21)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56665876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).