tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate

C21H27N5O3 — CID 644474

IUPACtert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCc1cnc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C21H27N5O3/c1-15-13-23-18(14-22-15)19(27)24-16-5-7-17(8-6-16)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,27)
InChIKeyHVMDYPUJAJGOEV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 644474) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID644474
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCc1cnc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C21H27N5O3/c1-15-13-23-18(14-22-15)19(27)24-16-5-7-17(8-6-16)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,27)
InChIKeyHVMDYPUJAJGOEV-UHFFFAOYSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate (CID 644474) is tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate is Cc1cnc(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is HVMDYPUJAJGOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15-13-23-18(14-22-15)19(27)24-16-5-7-17(8-6-16)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-methylpyrazine-2-carbonyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 644474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).