tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate

C25H27N3O2 — CID 134217271

IUPACtert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C1CC1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)30-22(29)17-28(20-14-15-20)21-16-26-23(18-10-6-4-7-11-18)24(27-21)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3
InChIKeyXNEIRHXVYNDAHZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate

tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate (PubChem CID 134217271) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate
PubChem CID134217271
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C1CC1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)30-22(29)17-28(20-14-15-20)21-16-26-23(18-10-6-4-7-11-18)24(27-21)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3
InChIKeyXNEIRHXVYNDAHZ-UHFFFAOYSA-N
XLogP5.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate (CID 134217271) is tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1cnc(-c2ccccc2)c(-c2ccccc2)n1)C1CC1.
What is the InChIKey of tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate?
The InChIKey is XNEIRHXVYNDAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(2,3)30-22(29)17-28(20-14-15-20)21-16-26-23(18-10-6-4-7-11-18)24(27-21)19-12-8-5-9-13-19/h4-13,16,20H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate?
tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate has a molecular weight of 401.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopropyl-(5,6-diphenylpyrazin-2-yl)amino]acetate is sourced from PubChem (CID 134217271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).