tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate

C20H24N6O3 — CID 66706450

IUPACtert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(CN(C)C(=O)OC(C)(C)C)ccc1-c1nnc(-c2nccnc2N)o1
InChIInChI=1S/C20H24N6O3/c1-12-10-13(11-26(5)19(27)29-20(2,3)4)6-7-14(12)17-24-25-18(28-17)15-16(21)23-9-8-22-15/h6-10H,11H2,1-5H3,(H2,21,23)
InChIKeyHCOBVCKDEBKUFB-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate (PubChem CID 66706450) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
PubChem CID66706450
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate
SMILESCc1cc(CN(C)C(=O)OC(C)(C)C)ccc1-c1nnc(-c2nccnc2N)o1
InChIInChI=1S/C20H24N6O3/c1-12-10-13(11-26(5)19(27)29-20(2,3)4)6-7-14(12)17-24-25-18(28-17)15-16(21)23-9-8-22-15/h6-10H,11H2,1-5H3,(H2,21,23)
InChIKeyHCOBVCKDEBKUFB-UHFFFAOYSA-N
XLogP3.45
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate (CID 66706450) is tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate is Cc1cc(CN(C)C(=O)OC(C)(C)C)ccc1-c1nnc(-c2nccnc2N)o1.
What is the InChIKey of tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?
The InChIKey is HCOBVCKDEBKUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-12-10-13(11-26(5)19(27)29-20(2,3)4)6-7-14(12)17-24-25-18(28-17)15-16(21)23-9-8-22-15/h6-10H,11H2,1-5H3,(H2,21,23).
What are the key properties of tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate has a molecular weight of 396.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(3-aminopyrazin-2-yl)-1,3,4-oxadiazol-2-yl]-3-methylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66706450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).