ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C20H25N5O4 — CID 50748906

IUPACethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2nc(CNc3ccccc3OCC)[nH]n2c1=O
InChIInChI=1S/C20H25N5O4/c1-4-28-16-9-7-6-8-15(16)21-12-17-23-20-22-13(3)14(19(27)25(20)24-17)10-11-18(26)29-5-2/h6-9,21H,4-5,10-12H2,1-3H3,(H,22,23,24)
InChIKeyAYEDCZRIZNGVIH-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.23
Rot. Bonds9

About ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 50748906) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID50748906
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2nc(CNc3ccccc3OCC)[nH]n2c1=O
InChIInChI=1S/C20H25N5O4/c1-4-28-16-9-7-6-8-15(16)21-12-17-23-20-22-13(3)14(19(27)25(20)24-17)10-11-18(26)29-5-2/h6-9,21H,4-5,10-12H2,1-3H3,(H,22,23,24)
InChIKeyAYEDCZRIZNGVIH-UHFFFAOYSA-N
XLogP2.23
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50748800
ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 23610695
6-[(4-chlorophenyl)methyl]-2-[(2-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50748850
ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 845863
2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889277
3-(2-ethoxyanilino)propanamide
CID 43131857
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46672281
6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50748777
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate
CID 6457973
ethyl 3-(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 6622036
5-methyl-2-[(2-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53013492
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 50748906) is ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2nc(CNc3ccccc3OCC)[nH]n2c1=O.
What is the InChIKey of ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is AYEDCZRIZNGVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-28-16-9-7-6-8-15(16)21-12-17-23-20-22-13(3)14(19(27)25(20)24-17)10-11-18(26)29-5-2/h6-9,21H,4-5,10-12H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 399.45 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 50748906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).