tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate

C21H30FN3O4 — CID 176991537

IUPACtert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate
SMILESCOC1=NC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C(OC)=NC1C(C)C
InChIInChI=1S/C21H30FN3O4/c1-12(2)15-18(27-6)24-17(19(23-15)28-7)16(13-10-8-9-11-14(13)22)25-20(26)29-21(3,4)5/h8-12,15-17H,1-7H3,(H,25,26)
InChIKeyNUWQUAACEGXUGM-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate

tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate (PubChem CID 176991537) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate
PubChem CID176991537
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate
SMILESCOC1=NC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C(OC)=NC1C(C)C
InChIInChI=1S/C21H30FN3O4/c1-12(2)15-18(27-6)24-17(19(23-15)28-7)16(13-10-8-9-11-14(13)22)25-20(26)29-21(3,4)5/h8-12,15-17H,1-7H3,(H,25,26)
InChIKeyNUWQUAACEGXUGM-UHFFFAOYSA-N
XLogP3.89
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate (CID 176991537) is tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate is COC1=NC(C(NC(=O)OC(C)(C)C)c2ccccc2F)C(OC)=NC1C(C)C.
What is the InChIKey of tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate?
The InChIKey is NUWQUAACEGXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-12(2)15-18(27-6)24-17(19(23-15)28-7)16(13-10-8-9-11-14(13)22)25-20(26)29-21(3,4)5/h8-12,15-17H,1-7H3,(H,25,26).
What are the key properties of tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate?
tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate has a molecular weight of 407.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl)-(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 176991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).