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

C17H17N5O5 — CID 43935916

IUPACethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C17H17N5O5/c1-3-27-14(24)8-12(23)9-21-10-18-16-15(17(21)25)19-20-22(16)11-4-6-13(26-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyQIQITLKMRIQAPZ-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.51
Rot. Bonds7

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

ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate (PubChem CID 43935916) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
PubChem CID43935916
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Nameethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O
InChIInChI=1S/C17H17N5O5/c1-3-27-14(24)8-12(23)9-21-10-18-16-15(17(21)25)19-20-22(16)11-4-6-13(26-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyQIQITLKMRIQAPZ-UHFFFAOYSA-N
XLogP0.51
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
N-(2,3-dimethylphenyl)-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869729
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 7476151
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51981520
3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate (CID 43935916) is ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate is CCOC(=O)CC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O.
What is the InChIKey of ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The InChIKey is QIQITLKMRIQAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-3-27-14(24)8-12(23)9-21-10-18-16-15(17(21)25)19-20-22(16)11-4-6-13(26-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate has a molecular weight of 371.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate is sourced from PubChem (CID 43935916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).