ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

C17H19N5O5 — CID 7476641

IUPACethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C17H19N5O5/c1-5-27-17(24)10(2)21-9-18-15-14(16(21)23)19-20-22(15)11-6-7-12(25-3)13(8-11)26-4/h6-10H,5H2,1-4H3/t10-/m0/s1
InChIKeyMTRHJLWJFMYHDE-JTQLQIEISA-N
MW373.37 g/mol
LogP1.12
Rot. Bonds6

About ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate

ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 7476641) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID7476641
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Nameethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O
InChIInChI=1S/C17H19N5O5/c1-5-27-17(24)10(2)21-9-18-15-14(16(21)23)19-20-22(15)11-6-7-12(25-3)13(8-11)26-4/h6-10H,5H2,1-4H3/t10-/m0/s1
InChIKeyMTRHJLWJFMYHDE-JTQLQIEISA-N
XLogP1.12
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
CID 16801306
methyl (2S)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7111187
methyl (2S)-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476067
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 43936006
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
CID 7200078

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 7476641) is ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is CCOC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O.
What is the InChIKey of ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is MTRHJLWJFMYHDE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N5O5/c1-5-27-17(24)10(2)21-9-18-15-14(16(21)23)19-20-22(15)11-6-7-12(25-3)13(8-11)26-4/h6-10H,5H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 373.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 7476641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).