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

C16H17N5O4 — CID 40504125

IUPACethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O
InChIInChI=1S/C16H17N5O4/c1-4-25-16(23)10(2)20-9-17-14-13(15(20)22)18-19-21(14)11-6-5-7-12(8-11)24-3/h5-10H,4H2,1-3H3/t10-/m1/s1
InChIKeyCYRTXYPVSQJJQD-SNVBAGLBSA-N
MW343.34 g/mol
LogP1.11
Rot. Bonds5

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

ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (PubChem CID 40504125) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
PubChem CID40504125
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Nameethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O
InChIInChI=1S/C16H17N5O4/c1-4-25-16(23)10(2)20-9-17-14-13(15(20)22)18-19-21(14)11-6-5-7-12(8-11)24-3/h5-10H,4H2,1-3H3/t10-/m1/s1
InChIKeyCYRTXYPVSQJJQD-SNVBAGLBSA-N
XLogP1.11
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
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 (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
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 (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 7476534
ethyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241944
ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476250

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate (CID 40504125) is ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is CCOC(=O)[C@@H](C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O.
What is the InChIKey of ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
The InChIKey is CYRTXYPVSQJJQD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-4-25-16(23)10(2)20-9-17-14-13(15(20)22)18-19-21(14)11-6-5-7-12(8-11)24-3/h5-10H,4H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate?
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate has a molecular weight of 343.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 40504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).