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

C18H19N5O4 — CID 7476534

IUPACethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)n1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C18H19N5O4/c1-5-27-18(26)15(12(4)24)22-9-19-16-14(17(22)25)20-21-23(16)13-7-10(2)6-11(3)8-13/h6-9,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyWBWIPKPFCHNLAB-OAHLLOKOSA-N
MW369.38 g/mol
LogP1.29
Rot. Bonds5

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

ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate (PubChem CID 7476534) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
PubChem CID7476534
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Nameethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(C)=O)n1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C18H19N5O4/c1-5-27-18(26)15(12(4)24)22-9-19-16-14(17(22)25)20-21-23(16)13-7-10(2)6-11(3)8-13/h6-9,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyWBWIPKPFCHNLAB-OAHLLOKOSA-N
XLogP1.29
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935935
3-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]pentane-2,4-dione
CID 7476125
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115
ethyl (2R)-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7159589
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
CID 16801306
N-tert-butyl-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476454
ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476250
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate (CID 7476534) is ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate is CCOC(=O)[C@@H](C(C)=O)n1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O.
What is the InChIKey of ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
The InChIKey is WBWIPKPFCHNLAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-5-27-18(26)15(12(4)24)22-9-19-16-14(17(22)25)20-21-23(16)13-7-10(2)6-11(3)8-13/h6-9,15H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate?
ethyl (2R)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate has a molecular weight of 369.38 g/mol, XLogP of 1.29, 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-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate is sourced from PubChem (CID 7476534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).