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

C18H21N5O3 — CID 7476429

IUPACethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H21N5O3/c1-6-26-17(25)18(4,5)22-10-19-15-14(16(22)24)20-21-23(15)13-8-7-11(2)12(3)9-13/h7-10H,6H2,1-5H3
InChIKeyNURYUHITJXIVRV-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.89
Rot. Bonds4

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

ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate (PubChem CID 7476429) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate
PubChem CID7476429
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C18H21N5O3/c1-6-26-17(25)18(4,5)22-10-19-15-14(16(22)24)20-21-23(15)13-8-7-11(2)12(3)9-13/h7-10H,6H2,1-5H3
InChIKeyNURYUHITJXIVRV-UHFFFAOYSA-N
XLogP1.89
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-methyl-2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476250
ethyl (2R)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 7476428
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
CID 7200042
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7476396
3-(3,4-dimethylphenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162124
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2R)-2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate (CID 7476429) is ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate?
The InChIKey is NURYUHITJXIVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-6-26-17(25)18(4,5)22-10-19-15-14(16(22)24)20-21-23(15)13-8-7-11(2)12(3)9-13/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate?
ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate has a molecular weight of 355.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 7476429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).