methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate

C12H21N5O2 — CID 80964160

IUPACmethyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1cc(NN)nc(C(C)(C)C)n1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)11-15-8(7-9(16-11)17-13)14-6-5-10(18)19-4/h7H,5-6,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyNIVOOGLKBIWMOG-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate

methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate (PubChem CID 80964160) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
PubChem CID80964160
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Namemethyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1cc(NN)nc(C(C)(C)C)n1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)11-15-8(7-9(16-11)17-13)14-6-5-10(18)19-4/h7H,5-6,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyNIVOOGLKBIWMOG-UHFFFAOYSA-N
XLogP1.03
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-cyclopropyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
CID 80964074
ethyl 3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]propanoate
CID 80908084
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
4-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]butan-2-ol
CID 80968241
methyl 3-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]propanoate
CID 80797128
ethyl 2-[[2-tert-butyl-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80960937
2-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80963892
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 106179473
2-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]-2-methylpropanamide
CID 80964023
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]-3-methylbutanamide
CID 106098870
methyl 3-[[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80954586
ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
CID 80951372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate (CID 80964160) is methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1cc(NN)nc(C(C)(C)C)n1.
What is the InChIKey of methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate?
The InChIKey is NIVOOGLKBIWMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2,3)11-15-8(7-9(16-11)17-13)14-6-5-10(18)19-4/h7H,5-6,13H2,1-4H3,(H2,14,15,16,17).
What are the key properties of methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate?
methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate has a molecular weight of 267.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 80964160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).