ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate

C20H30N4O5 — CID 142565142

IUPACethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(CN(C=O)CCOC)c(=O)n2nc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N4O5/c1-7-29-18(26)12-23-14(2)15(11-22(13-25)8-9-28-6)19(27)24-17(23)10-16(21-24)20(3,4)5/h10,13H,7-9,11-12H2,1-6H3
InChIKeyLKOMIGIQYDWGCJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.27
Rot. Bonds9

About ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate

ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate (PubChem CID 142565142) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate
PubChem CID142565142
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nameethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(CN(C=O)CCOC)c(=O)n2nc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N4O5/c1-7-29-18(26)12-23-14(2)15(11-22(13-25)8-9-28-6)19(27)24-17(23)10-16(21-24)20(3,4)5/h10,13H,7-9,11-12H2,1-6H3
InChIKeyLKOMIGIQYDWGCJ-UHFFFAOYSA-N
XLogP1.27
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate (CID 142565142) is ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate is CCOC(=O)Cn1c(C)c(CN(C=O)CCOC)c(=O)n2nc(C(C)(C)C)cc12.
What is the InChIKey of ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The InChIKey is LKOMIGIQYDWGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-7-29-18(26)12-23-14(2)15(11-22(13-25)8-9-28-6)19(27)24-17(23)10-16(21-24)20(3,4)5/h10,13H,7-9,11-12H2,1-6H3.
What are the key properties of ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate?
ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate has a molecular weight of 406.48 g/mol, XLogP of 1.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-tert-butyl-6-[[formyl(2-methoxyethyl)amino]methyl]-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]acetate is sourced from PubChem (CID 142565142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).