tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate

C14H22BrIN3O5P — CID 134205770

IUPACtert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(Nc1ncc(I)nc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22BrIN3O5P/c1-6-22-25(21,23-7-2)12(13(20)24-14(3,4)5)19-11-10(15)18-9(16)8-17-11/h8,12H,6-7H2,1-5H3,(H,17,19)
InChIKeyZXUQCTZOPGCXQE-UHFFFAOYSA-N
MW550.13 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate

tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate (PubChem CID 134205770) has the molecular formula C14H22BrIN3O5P and a molecular weight of 550.13 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate
PubChem CID134205770
Molecular FormulaC14H22BrIN3O5P
Molecular Weight550.13 g/mol
Exact Mass548.95
IUPAC Nametert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(Nc1ncc(I)nc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22BrIN3O5P/c1-6-22-25(21,23-7-2)12(13(20)24-14(3,4)5)19-11-10(15)18-9(16)8-17-11/h8,12H,6-7H2,1-5H3,(H,17,19)
InChIKeyZXUQCTZOPGCXQE-UHFFFAOYSA-N
XLogP4.19
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.13
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
CID 130318386
tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate
CID 25192105
tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 174214416
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl 2-amino-2-dipropoxyphosphorylacetate
CID 54263371
tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
CID 159212974
tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
CID 101219920
tert-butyl 2-diethoxyphosphoryl-3-(3-heptyl-1,2,4-oxadiazol-5-yl)propanoate
CID 156537694
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate?
The IUPAC name of tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate (CID 134205770) is tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate?
The canonical SMILES for tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)C(Nc1ncc(I)nc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate?
The InChIKey is ZXUQCTZOPGCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrIN3O5P/c1-6-22-25(21,23-7-2)12(13(20)24-14(3,4)5)19-11-10(15)18-9(16)8-17-11/h8,12H,6-7H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate?
tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate has a molecular weight of 550.13 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate is sourced from PubChem (CID 134205770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).